lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AOAZPUWLTLFVEI-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.27, ALogP 4.04, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(Cc1cccc(OCC(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CZMXEBXOLTWIEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.92, ALogP 5.35, HBA 5, HBD 1, PSA 77.76, QED 0.4
Compound (SMILES): CCC(Oc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIKey: XTHHGKZVXMNJNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: YBLZXUZBJJSUKZ-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCCC(Oc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIKey: UNNWWBCMUJHNAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 555.55, ALogP 6.77, HBA 6, HBD 1, PSA 86.99, QED 0.23
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: PKGRGIOXIVSKAR-KZNFOHLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 291.35, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: KQEVIRDFQKXDCH-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 284.27, ALogP 1.91, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Br)c(C(F)(F)F)c1
InChIKey: RVEYONYTXWBBNX-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 386.17, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)ccc1Br
InChIKey: OKWADUGBVLWSTN-SUBVLCJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 332.2, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc2cccnc2c1
InChIKey: OCPHXKBVXMHLTL-AACMRGSTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.32, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: IWEYLRTVUSIJEN-KZNFOHLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 289.33, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1
InChIKey: NYINCMQJDVVGCO-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.71, ALogP 2.79, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)cc1C
InChIKey: UUYUSNTYGICKSX-VWSDQGQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1
InChIKey: CFXTWGZJLHATNP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.27, ALogP 4.27, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIKey: VLKBCUWKDBHUFH-UHFFFAOYSA-M
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 219.31, ALogP 1.04, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: NYYTUEOWARPYTL-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NTYSFPBQYUYKAR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase expressed in CHO cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.89, ALogP 2.29, HBA 5, HBD 1, PSA 96.02, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DIJQHEMWUSZZFS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase expressed in CHO cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.9, ALogP 2.79, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: ZNKWCSOZOMTXLO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase expressed in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.45, ALogP 4.18, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: FIHJPLGXFTWHLZ-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.92, ALogP 6.29, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: UDDOZWWBHVIGDS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.43, ALogP 4.75, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cc(C)no2)c1=O
InChIKey: GEZSSSVQIGDDMR-XJDOXCRVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 527.6, ALogP 2.56, HBA 10, HBD 3, PSA 156.42, QED 0.28
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O
InChIKey: RJPLOWNWNWVHLW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: ZFUKMGBZRXETJQ-KKFHFHRHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 576.66, ALogP 0.2, HBA 13, HBD 4, PSA 193.81, QED 0.24
Compound (SMILES): CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O
InChIKey: XWTJWAAMOCNKHH-ACRUOGEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 588.64, ALogP 1.18, HBA 9, HBD 5, PSA 200.97, QED 0.19
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O
InChIKey: QLHDEYZCVHOGEF-OYKVQYDMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 513.58, ALogP 2.26, HBA 10, HBD 3, PSA 156.42, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O
InChIKey: XIMSCIZHMWOJHC-CFMCSPIPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.51, ALogP -0.86, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Inhibition of extracellular calcium-induced inositol triphosphate generation in rat MTC cells expressing calcium-sensing receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): COc1ccc(-c2csc(C(=O)NCCN3CCOCC3)c2)cc1
InChIKey: VWGKXDUPRHRCAO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 346.45, ALogP 2.49, HBA 5, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cn1nnnc1-c1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1
InChIKey: MAIWERCSNSCGHS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 542.65, ALogP 5.09, HBA 8, HBD 1, PSA 97.52, QED 0.32
Compound (SMILES): O=C(O)C1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCCO2)cc1
InChIKey: ALRVUGNHBIWQLP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.44, ALogP 6.44, HBA 6, HBD 1, PSA 76.83, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: VQEYGNWUFJMZPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: ZUSSMNOENOGGGY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.66, ALogP 5.04, HBA 5, HBD 2, PSA 82.27, QED 0.15
Compound (SMILES): CCOC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LDAIZSJPULESPS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase in human whole blood
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 591.7, ALogP 6.12, HBA 6, HBD 1, PSA 65.48, QED 0.12
Compound (SMILES): CC(C)OC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: AITHPZKEMCVCDZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 605.73, ALogP 6.51, HBA 6, HBD 1, PSA 65.48, QED 0.11
Compound (SMILES): COC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: QNNXKPSMUIHGIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase in human whole blood
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 577.67, ALogP 5.73, HBA 6, HBD 1, PSA 65.48, QED 0.14
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O
InChIKey: BTAFTKGHXXQLHC-ORFBVSJDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 580.66, ALogP 2.91, HBA 10, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O
InChIKey: JPCVJWQLKRHLRX-HMTLIYDFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.66, ALogP 3.32, HBA 11, HBD 3, PSA 169.31, QED 0.19
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2nc(C)cc2C)c1=O
InChIKey: VIKAKOARTUQKPC-HMTLIYDFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.67, ALogP 2.58, HBA 10, HBD 3, PSA 148.21, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN[C@@H](C)c1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: INTJRTIYLCEHRJ-JBJJAQNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 525.57, ALogP 1.38, HBA 11, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): CCOCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: IYUHLZOWOKCWMK-MYJWUSKBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 522.56, ALogP -0.5, HBA 13, HBD 4, PSA 193.81, QED 0.19
Compound (SMILES): CC(C)COC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: OHBPVXVMMZZMKM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase in human whole blood
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 619.75, ALogP 6.76, HBA 6, HBD 1, PSA 65.48, QED 0.1
Compound (SMILES): O=C(OCc1ccccc1)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LDPRUJUFFYEDJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase in human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 653.77, ALogP 7.3, HBA 6, HBD 1, PSA 65.48, QED 0.07
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cncn2)c1=O
InChIKey: GCDOZFZRBUNMDE-OYKVQYDMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 527.61, ALogP 1.36, HBA 11, HBD 3, PSA 161.1, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O
InChIKey: DONUNLOVYIQJNS-XJDOXCRVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.66, ALogP 3.33, HBA 9, HBD 3, PSA 130.39, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ZXYUJUZVJDHMDR-MYJWUSKBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 504.55, ALogP -0.33, HBA 12, HBD 4, PSA 184.58, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(CC)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MPIKODMIUDLWKY-MYJWUSKBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O
InChIKey: KSIBLECLZAACGQ-XJDOXCRVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 556.65, ALogP 2.39, HBA 11, HBD 3, PSA 169.31, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)C(C)C
InChIKey: NHHJXCJHJPGPEF-JYEBCORGSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 620.66, ALogP 0.01, HBA 8, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nccs2)c1=O
InChIKey: LVXZMAMJNHAXKU-ZENAZSQFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ULELQXPHOSNTHT-KKFHFHRHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MNAXVQLJZGETJF-LBAUFKAWSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 492.54, ALogP -0.47, HBA 12, HBD 4, PSA 184.58, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIKey: WZRDTXYFPUFFST-BGERDNNASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.67, ALogP 2.08, HBA 9, HBD 3, PSA 150.7, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: NJAQASWTRGUAGC-LROBGIAVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.68, ALogP 1.36, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCc2nc(C)no2)c1=O
InChIKey: UUTWTWROPLXGDT-OYKVQYDMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.62, ALogP 2, HBA 11, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: JYGKCHPWCXRSQJ-LVXARBLLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.71, ALogP 2.24, HBA 8, HBD 3, PSA 155.94, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@H](C=O)CC(=O)O)n1ccnc(NCc2nonc2C)c1=O
InChIKey: BPPAKSZSGBPOEH-NUHJPDEHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.37, ALogP -0.34, HBA 10, HBD 3, PSA 169.31, QED 0.45
Compound (SMILES): CCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: SVQAMGNGTJSUFV-MYJWUSKBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
InChIKey: HIBILFREOVFCHQ-OYKVQYDMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 504.61, ALogP 2.1, HBA 9, HBD 3, PSA 139.62, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cncs2)c1=O
InChIKey: MBPKVWLXSMFUMN-OYKVQYDMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nc(C)no2)c1=O
InChIKey: NAZSWKZWCFVHEL-ZENAZSQFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O
InChIKey: YDWMZYBWKLFQKO-RFSHTEQGSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 530.59, ALogP 0.2, HBA 12, HBD 4, PSA 184.58, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: NCCIOJYCWRHZMY-ATNAJCNCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 535.52, ALogP 2, HBA 12, HBD 3, PSA 195.34, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCOC)c1=O
InChIKey: SDUIHZXGXLYNPJ-ZENAZSQFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 1.71, HBA 9, HBD 3, PSA 139.62, QED 0.32
Compound (SMILES): CCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: CSEDBYKWGJUWMQ-ATNAJCNCSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.59, ALogP 0.31, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: GBGAKFWYCGVPHY-BEFAXECRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.4, ALogP 3.23, HBA 6, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MDRQEFUKIMUQFX-AIBWNMTMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 566.62, ALogP 0.63, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2noc(C)n2)c1=O
InChIKey: VBXOCZFAWPHIJQ-ZENAZSQFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(C)=O)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SHHIOGGLCRQOHT-CFMCSPIPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.51, ALogP 1.34, HBA 10, HBD 3, PSA 169.31, QED 0.47
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cccn2)c1=O
InChIKey: WPBCCSIRQOJBIN-XJDOXCRVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.62, ALogP 1.97, HBA 10, HBD 3, PSA 148.21, QED 0.27
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(Nc2ccc3sc(C)nc3c2)c1=O
InChIKey: SCZQZYJOIBQIGS-AIBWNMTMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 579.7, ALogP 4.32, HBA 10, HBD 3, PSA 143.28, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: HDXDXAKYCMKPSF-ZQRQZVKFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.59, ALogP 0.59, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCC(Cc2ccccc2)CC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UWYWIWOJPZFFAT-LFQPHHBNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 608.7, ALogP 1.53, HBA 12, HBD 4, PSA 184.58, QED 0.18
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: YSDNTHYUFYFOEN-AIBWNMTMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 566.66, ALogP 3.35, HBA 10, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3ccsc3)cc1)N2
InChIKey: BFMOQGLGYMZXPC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 327.45, ALogP 3.81, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)cc1
InChIKey: RAGDORVOHODYFH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 423.38, ALogP 1.5, HBA 7, HBD 2, PSA 131.11, QED 0.56
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(Br)s3)cc2)CC2CCC1N2C
InChIKey: LUFCSMMNKWCPJV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 420.37, ALogP 4.92, HBA 4, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GQDJBEWJIKPEQS-LROBGIAVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.65, ALogP 1.09, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)N1
InChIKey: JGGFVHVZVBWBKF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 409.35, ALogP 1.41, HBA 6, HBD 3, PSA 142.11, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(Cl)s3)cc2)CC2CCC1N2C
InChIKey: KCLFVYJVMWCHLK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.92, ALogP 4.81, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 23300.2 nM (pChEMBL 4.630000114440918)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): Cc1c(-c2cnccn2)ssc1=S
InChIKey: CKNAQFVBEHDJQV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 226.35, ALogP 3.3, HBA 5, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)N1
InChIKey: WKXRIMLOWDOHMN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 457.44, ALogP 3.5, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: BMXGRFBSHSEZOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of human MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C12C(=O)NC(=O)NC2=O
InChIKey: QBWALRVIJDSECI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.4, ALogP 2.35, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Br)cc1
InChIKey: STYQHICBPYRHQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HHSIUHRARDLCPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of human MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.56, ALogP 3.28, HBA 6, HBD 1, PSA 91.95, QED 0.43
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C
InChIKey: XDCKKLJZZNMBOS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): S=c1ccss1
InChIKey: LZENMJMJWQSSNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 134.25, ALogP 2.54, HBA 3, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3cccs3)cc1)N2
InChIKey: OJTSMYGJKFOMBK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.45, ALogP 3.81, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccs3)cc2)CC2CCC1N2C
InChIKey: LFJPCUHETVUFNZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GGRODTCKLDDOBP-KKFHFHRHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.62, ALogP 0.7, HBA 12, HBD 4, PSA 184.58, QED 0.16
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
InChIKey: SGOHSANPZHQNKM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 323.46, ALogP 1.7, HBA 4, HBD 3, PSA 61.44, QED 0.48
Compound (SMILES): CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: QGMITEXASAKMNV-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory concentration against casp-2 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 2.45, HBA 11, HBD 3, PSA 172.55, QED 0.26
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.51, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UCOGGEXRPKAPHO-AIBWNMTMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.7, ALogP 1.87, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): Nc1ccc(S(=O)(=O)NC2NN=C(S(N)(=O)=O)S2)cc1
InChIKey: VTGCXQMCXKWQQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.41, ALogP -1.27, HBA 8, HBD 4, PSA 156.74, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cscc3Br)cc2)CC2CCC1N2C
InChIKey: AKZNIBWGGYEGKL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.37, ALogP 4.92, HBA 4, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(CC)nc(NCc2nonc2C)c1=O
InChIKey: QFAGZHXWKDBXGQ-AIBWNMTMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 576.7, ALogP 1.65, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: TVKGACNFKXXAEF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 365.35, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(I)s3)cc2)CC2CCC1N2C
InChIKey: ADBVHMDNZYEBHZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 467.37, ALogP 4.76, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3)cccc21
InChIKey: WWCIYLXNRVTMRO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 406.51, ALogP 4.05, HBA 5, HBD 1, PSA 60.33, QED 0.45
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(N)s3)cc2)CC2CCC1N2C
InChIKey: RHXJIBSDVXHTMJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.49, ALogP 3.74, HBA 5, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)C)nc(NCc2nonc2C)c1=O
InChIKey: QAFBFHNIUINEJN-AJZOCDQUSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 590.73, ALogP 2.21, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SFDIMTVHWVLTIP-AIBWNMTMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 604.75, ALogP 2.38, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): CCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: NQKPXUGRVIESOZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.46, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cc([N+](=O)[O-])c([N+](=O)[O-])s3)cc2)CC2CCC1N2C
InChIKey: QJUBSTXVPSUGAE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter of rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 3.97, HBA 8, HBD 0, PSA 115.82, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Ki value against human carbonic anhydrase XII (hCA XII)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 275.74, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.9
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(CC)CC)nc(NCc2nonc2C)c1=O
InChIKey: MTGSTDMYYFQKEE-OWJIYDKWSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 632.81, ALogP 3.16, HBA 12, HBD 4, PSA 184.58, QED 0.11
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: CKRCPAGGKUFVIT-ZQRQZVKFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 590.73, ALogP 1.99, HBA 12, HBD 4, PSA 184.58, QED 0.15
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: FKICHBNUXJBKPB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: KHVUJWBFJSFHTC-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory concentration against caspase-2 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@@H]1C2
InChIKey: RSFYCYALEFGUNU-VNQPRFMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cc(OCc3ccccc3)c(Br)cc21
InChIKey: BNEIDDXVFTVOOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.27, ALogP 4.28, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc2c(cc1Br)CCNCC2
InChIKey: GDBBQVJRKVPDDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.14, ALogP 2.15, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CCC1CNCCc2cc(OC)c(Br)cc21
InChIKey: QSLHEIFNJPYBLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.2, ALogP 3.1, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIKey: BBZPJHFECDCNGT-BMFZPTHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 258.36, ALogP 4.21, HBA 2, HBD 1, PSA 29.46, QED 0.76