lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: FDCIHHBJRPHRAO-DZUHKJHCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2] substrate by HPLC method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 681.88, ALogP 1.49, HBA 10, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CCC[C@H](NC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: DJNGMVFMQCYAIT-FGDAERKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2] substrate by HPLC method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 641.83, ALogP 1.23, HBA 9, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1
InChIKey: QTUZZGDVIHVSHA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.41, ALogP 3.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(N)c2cccc(C(N)=O)c2n1
InChIKey: AXVZSVDJWIROMR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 201.23, ALogP 1.22, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): Cc1cc(NCc2ccccc2)c2cccc(C(N)=O)c2n1
InChIKey: XJYDUOHIXMNAJL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 291.35, ALogP 3.25, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2cccc(C(N)=O)c2n1
InChIKey: ZRJRBVIDGZTSRA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.38, ALogP 3.56, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: UEEQKBORPDKMJQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 325.8, ALogP 3.91, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): COc1ccccc1CNc1cc(C)nc2c(C(N)=O)cccc12
InChIKey: RHWDIEXDTOPLSI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cc1cccc(CNc2cc(C)nc3c(C(N)=O)cccc23)c1
InChIKey: CQIARJOBPSBYDP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.38, ALogP 3.56, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2)c2cccc(C(N)=O)c2n1
InChIKey: XINRIYBDTOUMKU-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.8, ALogP 3.91, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): COc1cccc(CNc2cc(C)nc3c(C(N)=O)cccc23)c1
InChIKey: QVBGGNMKVXKQEN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cc1ccc(CNc2cc(C)nc3c(C(N)=O)cccc23)cc1
InChIKey: LCRSSRDNSNVWNN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.38, ALogP 3.56, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccc(Cl)cc2)c2cccc(C(N)=O)c2n1
InChIKey: XDIFUYRFLKFCHO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 325.8, ALogP 3.91, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): COc1ccc(CNc2cc(C)nc3c(C(N)=O)cccc23)cc1
InChIKey: ZHSGMJZOGULJGA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cc1cc(NCc2ccccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: GYCQQTSTDOHQQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.35, ALogP 4.27, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1cc(NCc2ccccc2Br)c2cccc(C(N)=O)c2n1
InChIKey: KCSRJSAADRLXHO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 370.25, ALogP 4.02, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1cc(NCc2ccccc2C(N)=O)c2cccc(C(N)=O)c2n1
InChIKey: XJLFMIONYSKPIV-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 2.35, HBA 4, HBD 3, PSA 111.1, QED 0.66
Compound (SMILES): Cc1ccc2cccc(C(=O)NNCc3cccc(C)c3C)c2n1
InChIKey: ZTIZBSYHZLNLRD-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 319.41, ALogP 3.59, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: WWQZYHBACWHPRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1ccc(CNc2cc(C)nc3c(C(N)=O)cccc23)c(C)c1
InChIKey: VCVROJNRDNEGEI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 3.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccc(Cl)cc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: NITLQKCEJDSWEQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1ccc(C)c(CNc2cc(C)nc3c(C(N)=O)cccc23)c1
InChIKey: SNIYLCAWCHOEPR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 3.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2cc(Cl)ccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: YRBUSHPTXNKIJX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(NCc2c(Cl)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: ZLSZDEARRQRWGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(NCc2ccc(C)c(C)c2)c2cccc(C(N)=O)c2n1
InChIKey: LQNJNDMPERULQF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 3.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccc(Cl)c(Cl)c2)c2cccc(C(N)=O)c2n1
InChIKey: FFTKIBKBBXSXRU-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(C)cc(CNc2cc(C)nc3c(C(N)=O)cccc23)c1
InChIKey: IKCVYWXPTWKNPM-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 3.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2cc(Cl)cc(Cl)c2)c2cccc(C(N)=O)c2n1
InChIKey: RSYRCNOZWSSPPA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.24, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2F)c2cccc(C(N)=O)c2n1
InChIKey: OYVZDAYGICYCFV-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.79, ALogP 4.05, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2C)c2cccc(C(N)=O)c2n1
InChIKey: RZPSSAZUOYMZPI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.83, ALogP 4.22, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(NCc2cccc(C(F)(F)F)c2F)c2cccc(C(N)=O)c2n1
InChIKey: FJDURJGFJYLLGJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 377.34, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Cc1cc(NCc2cccc3ccccc23)c2cccc(C(N)=O)c2n1
InChIKey: BAMXQIAILMHJEY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.41, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): Cc1cc(NCc2c(F)cccc2F)c2cccc(C(N)=O)c2n1
InChIKey: WDDJRHSJISFKGW-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.33, ALogP 3.53, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(NCc2c(F)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: FUFNYUQVVHGFLC-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.79, ALogP 4.05, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(NCc2c(C)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: CNMKNEFBMQWAQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.83, ALogP 4.22, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: BXZGSIDSJSGAJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.34, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: CDSXVXMUMRBIGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.69, ALogP 5.21, HBA 3, HBD 2, PSA 68.01, QED 0.6
Compound (SMILES): Cc1cc(NCc2c(F)ccc(Cl)c2F)c2cccc(C(N)=O)c2n1
InChIKey: BQWGWJKSDOBDFS-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.78, ALogP 4.19, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): Cc1cc(NCc2c(F)ccc(F)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: UXMBUALLBSVFNJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.78, ALogP 4.19, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): Cc1cc(NCc2c(Cl)ccc(Cl)c2F)c2cccc(C(N)=O)c2n1
InChIKey: LDHIUILCJBSKLE-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.23, ALogP 4.7, HBA 3, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): Cc1cc(NCc2c(F)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: IWZDHCYXTXFDQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.23, ALogP 4.7, HBA 3, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): Cc1cc(NCc2c(F)ccc(C)c2Cl)c2cccc(C(N)=O)c2n1
InChIKey: KSZUULRZDQCWCH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.82, ALogP 4.36, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1cc(NCc2ncccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: PMZBBAAKFFFMEV-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 360.34, ALogP 3.67, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1cc(NCc2cnccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: OLDJIVBBKPMEOO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.34, ALogP 3.67, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1cc(NCc2ccncc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: JYIZCRGBGOYBBO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.79, ALogP 3.3, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1cc(NCc2cccnc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: QDYPGXYAESBHSM-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.34, ALogP 3.67, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1cc(NCc2sccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: SZPKJRDPYONVPJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 331.83, ALogP 3.97, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(NCc2c(C)noc2C)c2cccc(C(N)=O)c2n1
InChIKey: OZEKYJDCXAUIFD-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.36, ALogP 2.86, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Cc1cc(NCC2CCCCC2)c2cccc(C(N)=O)c2n1
InChIKey: GJMMLXNEXGTANT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 297.4, ALogP 3.63, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): CC(=O)N1CCC(CNc2cc(C)nc3c(C(N)=O)cccc23)CC1
InChIKey: HTLXPSDMJJCOTF-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.43, ALogP 2.31, HBA 4, HBD 2, PSA 88.32, QED 0.89
Compound (SMILES): Cc1cc(NCC2CCN(C)CC2)c2cccc(C(N)=O)c2n1
InChIKey: JODHVDQAPQBWSH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 2.4, HBA 4, HBD 2, PSA 71.25, QED 0.91
Compound (SMILES): Cc1cc(N[C@H](C)c2ccccc2C)c2cccc(C(N)=O)c2n1
InChIKey: MIDKLRRGZHCTRA-CQSZACIVSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 4.12, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(N[C@@H](C)c2c(C)cccc2C)c2cccc(C(N)=O)c2n1
InChIKey: ZKNDHOVZPCUZKT-HNNXBMFYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.44, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1cc(N[C@@H]2CCCc3ccccc32)c2cccc(C(N)=O)c2n1
InChIKey: JVFPZDMOMLOLQO-GOSISDBHSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.42, ALogP 4.13, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(N[C@H]2CCCc3ccccc32)c2cccc(C(N)=O)c2n1
InChIKey: JVFPZDMOMLOLQO-SFHVURJKSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 331.42, ALogP 4.13, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(N(C)Cc2c(Cl)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: DOAOUNZHTCSESY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.27, ALogP 4.59, HBA 3, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2c(Cl)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: AVGUPIURWQEZIV-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.23, ALogP 4.2, HBA 3, HBD 2, PSA 85.08, QED 0.72
Compound (SMILES): Cc1cc(OCc2c(Cl)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: ZOQKUSPSFTZJRE-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.23, ALogP 4.53, HBA 3, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Cc1cc(SCc2c(Cl)cccc2Cl)c2cccc(C(N)=O)c2n1
InChIKey: OGPOHPVFXHHFJL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.3, ALogP 5.24, HBA 3, HBD 1, PSA 55.98, QED 0.63
Compound (SMILES): Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cc(F)cc(C(N)=O)c2n1
InChIKey: CFRVEJULVHOSOC-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.68, ALogP 5.35, HBA 3, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): Cc1cc(C(N)=O)c2nc(C)cc(NCc3c(C)cccc3C)c2c1
InChIKey: QIGBZEXFBAEBEV-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 333.44, ALogP 4.18, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(NCc2c(C)cccc2C)c2cc(Br)cc(C(N)=O)c2n1
InChIKey: XZATUGDSXXVDFN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.3, ALogP 4.63, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): Cc1cc(NCc2c(C)cccc2C)c2cc(-c3ccccc3)cc(C(N)=O)c2n1
InChIKey: HNASQSYUWFGVLR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.51, ALogP 5.54, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2ccccc2n1
InChIKey: FAWJQBXZVZVFND-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 5.46, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(Br)c2n1
InChIKey: SUMFNMZCLMRLHB-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.11, ALogP 6.22, HBA 2, HBD 1, PSA 24.92, QED 0.57
Compound (SMILES): CNC(=O)c1cccc2c(NCc3cccc(Cl)c3Cl)cc(C)nc12
InChIKey: ICPCGZSSMTZHTE-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.27, ALogP 4.82, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(C(=O)N(C)C)c2n1
InChIKey: WBNUPZCXMXTUAY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.3, ALogP 5.16, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): COC(=O)c1cccc2c(NCc3cccc(Cl)c3Cl)cc(C)nc12
InChIKey: NAVVERHXEWYVOI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.25, ALogP 5.25, HBA 4, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(C(=O)O)c2n1
InChIKey: SNGNUSOBWBQFLX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.23, ALogP 5.16, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(CO)c2n1
InChIKey: YEJIRLMMTYBILN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.24, ALogP 4.95, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(CN)c2n1
InChIKey: LPTMRZCFVZJPLH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.26, ALogP 4.92, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(C#N)c2n1
InChIKey: LULTWNVKFFKUSZ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.23, ALogP 5.33, HBA 3, HBD 1, PSA 48.71, QED 0.7
Compound (SMILES): Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(S(N)(=O)=O)c2n1
InChIKey: TVAZYQKRBFEXPR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 396.3, ALogP 4.11, HBA 4, HBD 2, PSA 85.08, QED 0.7
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2ccc(O)cc2)cc1
InChIKey: FHGTUVGVZRNUDB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.27, ALogP 3.15, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2ccccc2)cc1
InChIKey: RYNUCFRWRKDYTQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2ccccc2)cc1
InChIKey: NKCQURNGRKMMNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Nc1n[nH]c(-c2ccc(O)cc2)c1-c1ccccc1
InChIKey: HSHRVAFOSVHQNQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 251.29, ALogP 3.03, HBA 3, HBD 3, PSA 74.93, QED 0.65
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: LKJIWFIGQMHDPR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.25, ALogP 3.43, HBA 3, HBD 3, PSA 69.14, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccncc2-c2ccc(O)cc2)cc1
InChIKey: FTUOTWYRSQTGOK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: VTDTXABIZXUXME-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 299.28, ALogP 4.11, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccccc2)cc1F
InChIKey: WQBTWNKSFDRALJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 283.28, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): Oc1c(F)cc(-c2cnccc2C2CCOCC2)cc1F
InChIKey: VACMZWAHKWHHMN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.3, ALogP 3.63, HBA 3, HBD 1, PSA 42.35, QED 0.92
Compound (SMILES): Oc1c(F)cc(-c2cnccc2C2CCNCC2)cc1F
InChIKey: OGRWLDHVLHSNOM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.31, ALogP 3.2, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CC(C)c1ccncc1-c1cc(F)c(O)c(F)c1
InChIKey: HRIBPTNPPPEBMO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.26, ALogP 3.86, HBA 2, HBD 1, PSA 33.12, QED 0.88
Compound (SMILES): Cc1cccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)c1
InChIKey: RXJKIHBSKCIXKE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: P18654
Assay: Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as reduction of YB1 phosphorylation at Ser102 by electochemiluminescence assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 297.3, ALogP 4.71, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1cccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)c1
InChIKey: CZIQZFRYLZOTAU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.3, ALogP 4.41, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): NCCOc1cccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)c1
InChIKey: SRNVWQXDZWXKFC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.35, ALogP 3.74, HBA 4, HBD 2, PSA 68.37, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2cccc(-c3cn[nH]c3)c2)cc1F
InChIKey: SKGOKFXHVKRTIW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.34, ALogP 4.79, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2cccc(N3CCOCC3)c2)cc1F
InChIKey: JXGRDWXLVXGFGC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): CN1CCN(c2cccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)c2)CC1
InChIKey: AJGHEMDMZKKTSJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(F)cc2)cc1F
InChIKey: WEXZHJRBQNKEKT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 301.27, ALogP 4.54, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: UUTIVRONEJLBDK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.3, ALogP 4.71, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: LNVRALGTJWRQTK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.3, ALogP 4.41, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: RTECQFROUMPSQG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.33, ALogP 3.76, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCNCC3)cc2)cc1F
InChIKey: VAMWJMVATUYTLB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.4, ALogP 3.81, HBA 4, HBD 2, PSA 48.39, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: IKUFKDGKRLMXEX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: YUYJEQHNWKQNBT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): COc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cn1
InChIKey: NKBWZEGVHYSODY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.29, ALogP 3.8, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): Oc1c(Cl)cc(-c2cnccc2-c2ccc(F)cc2)cc1Cl
InChIKey: FWJNKYPUQRBACL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.18, ALogP 5.57, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): C=Cc1c(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)nc2c(c1C)OCC(=O)N2
InChIKey: JSEMNTBLXZENFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.6, ALogP 4.26, HBA 8, HBD 2, PSA 107.49, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: UAKHGHPUFYJSQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 525.56, ALogP 3.76, HBA 8, HBD 2, PSA 107.49, QED 0.48
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)C(C)O6)(CC3)CO4)c2n1
InChIKey: XDXSAIOLICXENL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.57, ALogP 3.7, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)C(C)(C)O6)(CC3)CO4)c2n1
InChIKey: UMFSNZYQXHHMNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 521.59, ALogP 4.09, HBA 8, HBD 2, PSA 107.49, QED 0.48
Compound (SMILES): CCOC(=O)C1(C)Oc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4)nc2NC1=O
InChIKey: UFQVBVOIBAJBPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 579.63, ALogP 3.63, HBA 10, HBD 2, PSA 133.79, QED 0.29
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)N(C)C(=O)CO6)(CC3)CO4)c2n1
InChIKey: BGTUUOBDDMDNLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.57, ALogP 3.33, HBA 8, HBD 1, PSA 98.7, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(N(C)Cc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: OMACOKVQYCDGSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.57, ALogP 3.65, HBA 8, HBD 1, PSA 98.7, QED 0.52
Compound (SMILES): COC(=O)N(Cc1ccc2c(n1)NC(=O)CO2)C12CCC(CCc3c(F)cnc4ccc(OC)nc34)(CC1)OC2
InChIKey: XKABRHVNAYURJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 551.58, ALogP 3.79, HBA 9, HBD 1, PSA 125, QED 0.47