lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC(=N)Nc1ccccc1
InChIKey: LAXNJIWNBHHMDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 180.28, ALogP 2.79, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccccc1Br
InChIKey: KJISTPSTZFIXDN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 259.17, ALogP 3.55, HBA 2, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): CCSC(=N)Nc1ccccc1Cl
InChIKey: NYQYZAGLRCILFP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): CCSC(=N)Nc1cccc(Cl)c1
InChIKey: HMNQTNJWGZVRNG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): O/N=C\c1cccc[n+]1CCCCCCC[n+]1ccccc1/C=N/O.[Cl-].[Cl-]
InChIKey: KWKVOBJDIIAAPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.44, ALogP 2.53, HBA 4, HBD 2, PSA 72.94, QED 0.23
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): O=C(CC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)Nc1ccc(F)cc1
InChIKey: PLLLNZXGUXHIHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.39, ALogP 4.6, HBA 4, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: BMPOCDJEXAXXEZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.39, ALogP 4.52, HBA 4, HBD 3, PSA 96.11, QED 0.44
Compound (SMILES): Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCCCC5)c(C)cc34)sc2c1
InChIKey: QSKOLVKPDLINDM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 471.63, ALogP 6.33, HBA 7, HBD 1, PSA 74.07, QED 0.32
Compound (SMILES): Cc1cc2c(Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: DNSDNANAKINQNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 570.64, ALogP 5.73, HBA 9, HBD 1, PSA 86.54, QED 0.26
Compound (SMILES): Cc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: CNSPDJCKWOBPKV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.57, ALogP 4.05, HBA 7, HBD 2, PSA 93.1, QED 0.41
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: IHIWIJQINPEDTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 488.62, ALogP 4.48, HBA 9, HBD 1, PSA 86.54, QED 0.36
Compound (SMILES): COc1cc2c(Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZNXQFQLJQYSVNJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 586.64, ALogP 5.43, HBA 10, HBD 1, PSA 95.77, QED 0.24
Compound (SMILES): Nc1nc(Nc2ccc3[nH]ccc3c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: FIHNNYNOPNUKJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 4.55, HBA 4, HBD 4, PSA 95.41, QED 0.37
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3)[nH]c2n1
InChIKey: ZCULMARKDXJUJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.28, ALogP 4.64, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3Cl)[nH]c2n1
InChIKey: ISXTVMIMVFTRIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc4ccccc4c3)[nH]c2n1
InChIKey: HLFVKVGHXYAKHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)OCc1ccccc1
InChIKey: OYBUNFYJJOKUDR-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 429.43, ALogP 2.87, HBA 6, HBD 3, PSA 147.87, QED 0.28
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)O)OCc1ccccc1
InChIKey: NMDSITQGUBFCRH-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 463.33, ALogP 3.73, HBA 4, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)NO)OCc1ccccc1
InChIKey: RLNUXKIELANPPG-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 400.44, ALogP 1.78, HBA 6, HBD 4, PSA 129.65, QED 0.27
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cnccn1)C(=O)NO)OCc1ccccc1
InChIKey: LEIKEYFUUHMEJK-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 401.42, ALogP 1.18, HBA 7, HBD 4, PSA 142.54, QED 0.27
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccco1)C(=O)NO)OCc1ccccc1
InChIKey: SYCXYHUSJAGOAG-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.41, ALogP 1.98, HBA 6, HBD 4, PSA 129.9, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc2c(Oc3cncc(Nc4cccc(-c5cnco5)c4)n3)cccc12
InChIKey: IAHKIERABNTWLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 437.46, ALogP 5.78, HBA 7, HBD 2, PSA 102.17, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc2c(Oc3cncc(Nc4ccc5c(c4)C(=O)OC5)n3)cccc12
InChIKey: ZGVRPYHMLAOXSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.43, ALogP 4.79, HBA 7, HBD 2, PSA 102.44, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc(Nc3cccc(-c4cnco4)c3)n2)c2ccccc12
InChIKey: UDBXWYLHHPCQFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.46, ALogP 5.78, HBA 7, HBD 2, PSA 102.17, QED 0.35
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4c(NC(C)=O)cccc34)n2)cc(OC)c1OC
InChIKey: CTSAUJDHCRYHOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.49, ALogP 5.15, HBA 8, HBD 2, PSA 103.83, QED 0.37
Compound (SMILES): CCSC(=N)Nc1ccc(Cl)cc1
InChIKey: MJDLBZHDSFGFJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): CCSC(=N)Nc1ccccc1OC
InChIKey: LWLQJNKPRCWFQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): CCSC(=N)Nc1cccc(OC)c1
InChIKey: QNJCDLIOQIVDBY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccc(OC)cc1
InChIKey: NOKUUQSEHGNKQI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LDRUFSWQOURAKN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 264.27, ALogP 3.68, HBA 3, HBD 2, PSA 45.11, QED 0.65
Compound (SMILES): CCSC(=N)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XSNPPIZOLBBHOM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 272.37, ALogP 4.58, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): CCSC(=N)Nc1ccc(OCc2ccccc2)cc1
InChIKey: OEJATAQTYJAWAB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.4, ALogP 4.37, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): CCSC(=N)Nc1ccc(O)cc1
InChIKey: IKMURRHSVREPAW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 196.28, ALogP 2.49, HBA 3, HBD 3, PSA 56.11, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=N)SCC)cc1
InChIKey: DQZFMLXKFXWTBT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 252.34, ALogP 2.96, HBA 4, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)cc2F)ccn1
InChIKey: GFUOJJQVQAOAKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.37, ALogP 3.7, HBA 5, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1
InChIKey: USBSTVPJNQLYEM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.37, ALogP 3.63, HBA 5, HBD 3, PSA 106.34, QED 0.61
Compound (SMILES): CN(C)CC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIKey: BKWQPMUHWJESCV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 507.5, ALogP 4.27, HBA 6, HBD 3, PSA 116.42, QED 0.31
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)CN4CCC(O)C4)c23)c(F)c1
InChIKey: HMAOSXKYTAOLFO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.53, ALogP 3.77, HBA 7, HBD 4, PSA 136.65, QED 0.25
Compound (SMILES): CN1CCN(CC(=O)c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIKey: MPSRWRRUASWMRM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.58, ALogP 3.95, HBA 7, HBD 3, PSA 119.66, QED 0.28
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)NCc4cccnc4)c23)c(F)c1
InChIKey: WGRLPFLJQGNPHU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.53, ALogP 4.85, HBA 6, HBD 4, PSA 138.1, QED 0.22
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIKey: BDPBWWCKNLXGPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.58, ALogP 5.33, HBA 8, HBD 1, PSA 83.3, QED 0.4
Compound (SMILES): N#Cc1cnc2cc(OCCN3CCOCC3)c(O)cc2c1Nc1nc2ccccc2s1
InChIKey: UMOXVCOPICYUNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 3.88, HBA 9, HBD 2, PSA 103.53, QED 0.46
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCN(C)CC1
InChIKey: JRTQUEQNWQYBSL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.59, ALogP 4.09, HBA 9, HBD 1, PSA 86.54, QED 0.43
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: DHGVOMBTMBBIFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 102.33, QED 0.37
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cccnc1)C(=O)NO)OCc1ccccc1
InChIKey: TUJUERHPOXOKCW-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.44, ALogP 1.78, HBA 6, HBD 4, PSA 129.65, QED 0.27
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)NO)OCc1ccccc1
InChIKey: IPUAYBJYRVGGOE-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.48, ALogP 2.45, HBA 6, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: JKZWSHFLGLXDEO-JWHUVLAVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.49, ALogP 2.79, HBA 5, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): CCSC(=N)Nc1cccc(C(=O)O)c1
InChIKey: MNGZPBQSTWILEV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 224.28, ALogP 2.48, HBA 3, HBD 3, PSA 73.18, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(C)cc1
InChIKey: DAWBUMLQTSZJRL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 194.3, ALogP 3.09, HBA 2, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): CCSC(=N)Nc1ccccc1C(C)C
InChIKey: CYTGYYHWIKQBLO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 222.36, ALogP 3.91, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccc(C(C)C)cc1
InChIKey: CPYMJFKWKBUVLI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 222.36, ALogP 3.91, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccc(C2CCCCC2)cc1
InChIKey: QVIRIPNWWMETQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.42, ALogP 4.83, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccccc1C(F)(F)F
InChIKey: XAEUDEGRGXDPHH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CCSC(=N)Nc1cccc(C(F)(F)F)c1
InChIKey: IHBQCIFFNUJOBZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CCSC(=N)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CMJTUOKYBWPKPX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 225.27, ALogP 2.69, HBA 4, HBD 2, PSA 79.02, QED 0.36
Compound (SMILES): COC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIKey: DXKBUNHVRDQHHI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.43, ALogP 4.31, HBA 6, HBD 3, PSA 122.41, QED 0.35
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1
InChIKey: DYFJYOVDYFGZDE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.42, ALogP 4.02, HBA 5, HBD 4, PSA 116.34, QED 0.35
Compound (SMILES): Nc1nc(-c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)cs1
InChIKey: QTUXEMICRORAEI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.52, ALogP 5.23, HBA 7, HBD 4, PSA 135.02, QED 0.24
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(-c4cccnc4)c23)c(F)c1
InChIKey: YHRODYLKVZIFSW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.48, ALogP 5.59, HBA 5, HBD 3, PSA 109, QED 0.28
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NO)OCc1ccccc1
InChIKey: MKRVPSJJQDWWOP-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 444.44, ALogP 2.3, HBA 7, HBD 4, PSA 159.9, QED 0.18
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NO)OCc1ccccc1
InChIKey: GZJCQGRTERPORI-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 444.44, ALogP 2.3, HBA 7, HBD 4, PSA 159.9, QED 0.18
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NO)OCc1ccccc1
InChIKey: ZOARFGHSZGZXEA-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 478.34, ALogP 3.15, HBA 5, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): COc1cc(Nc2cncc(-c3ccncc3)n2)cc(OC)c1OC
InChIKey: KEXLNILEKWXMDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.37, ALogP 3.31, HBA 7, HBD 1, PSA 78.39, QED 0.74
Compound (SMILES): CCSC(=N)Nc1ccc(N(C)C)cc1
InChIKey: IJTOEDSMBVFTHY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 223.34, ALogP 2.85, HBA 3, HBD 2, PSA 39.12, QED 0.61
Compound (SMILES): CCSC(=N)Nc1ccccn1
InChIKey: RWIMHUMRXXTFHB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1cccnc1
InChIKey: SCOVSJJZHMKKNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccncc1
InChIKey: OTSGOBZNZFGSTE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CNC(=N)NN
InChIKey: QAUFIQWONOAGSU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 88.11, ALogP -1.4, HBA 2, HBD 4, PSA 73.93, QED 0.13
Compound (SMILES): CCNC(=N)NN
InChIKey: VMENIQFAVOLAHN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 102.14, ALogP -1.01, HBA 2, HBD 4, PSA 73.93, QED 0.15
Compound (SMILES): N=C(NN)Nc1ccccc1
InChIKey: RHXYLNBIHBDYLH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 150.19, ALogP 0.5, HBA 2, HBD 4, PSA 73.93, QED 0.2
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-]
InChIKey: IUFRDGFKAVLPFZ-BIIVOSGPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): COc1cc2nccc(Oc3cc(C)c(C)cc3C(C)=O)c2cc1OC
InChIKey: AAUXGXRHLYYHSO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 351.4, ALogP 4.86, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1
InChIKey: VVILWTFRDKYFFA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.48, ALogP 5.59, HBA 5, HBD 3, PSA 109, QED 0.28
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO
InChIKey: HGHDKUIVPHCCKQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.42, ALogP 2.97, HBA 6, HBD 4, PSA 126.57, QED 0.44
Compound (SMILES): CN(C)CC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIKey: CHVUDHLIDGFAMH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.49, ALogP 3.54, HBA 6, HBD 3, PSA 109.58, QED 0.47
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#Cc1ccccn1
InChIKey: KNZBNTANJVZDOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.48, ALogP 4.42, HBA 6, HBD 3, PSA 119.23, QED 0.35
Compound (SMILES): CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ISXFTRWXVQNDLR-OINPDUSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 751.93, ALogP 3.13, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): CCCCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ISXFTRWXVQNDLR-LEBFSMOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 751.93, ALogP 3.13, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): CCCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ISXFTRWXVQNDLR-WZUXKDABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 751.93, ALogP 3.13, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MDSJFGVEBDSEPI-CYZUTBKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 808.04, ALogP 4.69, HBA 7, HBD 7, PSA 212.74, QED 0.05
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MHIFIDPWHSQGON-ZKZHZIGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 871.95, ALogP -1.47, HBA 12, HBD 11, PSA 305.97, QED 0.05
Compound (SMILES): CCCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: IMYCMDVCSHAEQG-WBHZCIDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 751.93, ALogP 3.13, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): NC(=O)[C@H]1O[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DFDWKXIOPPPYQH-GSWTZQOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 785.86, ALogP -1.4, HBA 11, HBD 10, PSA 282.66, QED 0.07
Compound (SMILES): CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RXKFKCFRRZYITB-IOCIJZCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 927.07, ALogP 0.05, HBA 12, HBD 11, PSA 311.76, QED 0.05
Compound (SMILES): CCCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
InChIKey: JXJMDWKQIQPIMH-YEOAHIMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1013.16
Compound (SMILES): CCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JSEDTOFZZLNMQM-LUIGENPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 779.98, ALogP 3.75, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccncc4)nc4ccccc4n3c2=O)cc1
InChIKey: OTBVDTOGBXZBSN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccncc1
InChIKey: WUBKOFOYQBUNOS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 382.38, ALogP 2.68, HBA 7, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): COc1cc(Nc2cncc(-c3cccnc3)n2)cc(OC)c1OC
InChIKey: BWRNROFBUPAFFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 338.37, ALogP 3.31, HBA 7, HBD 1, PSA 78.39, QED 0.74
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(O)c3)n2)cc(OC)c1OC
InChIKey: HHKSDUPLCJQTDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 3.62, HBA 7, HBD 2, PSA 85.73, QED 0.7
Compound (SMILES): COc1cc(Nc2cncc(-c3ccc(O)cc3)n2)cc(OC)c1OC
InChIKey: FWHFBPUHLZCHFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 353.38, ALogP 3.62, HBA 7, HBD 2, PSA 85.73, QED 0.7
Compound (SMILES): COc1cc(Nc2cncc(-c3ccc(CO)cc3)n2)cc(OC)c1OC
InChIKey: YULVNJAHDFXZIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 367.41, ALogP 3.41, HBA 7, HBD 2, PSA 85.73, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(-c2cncc(Nc3cc(OC)c(OC)c(OC)c3)n2)c1
InChIKey: LAUOTLUUDUQZKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.44, ALogP 4.09, HBA 8, HBD 1, PSA 91.8, QED 0.56
Compound (SMILES): CC(=N)Nc1ccc(CN)cc1
InChIKey: GLCULUKDRPGZSJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): CC(=N)Nc1cccc(N)c1
InChIKey: WTAJKZMXMUSPTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 149.2, ALogP 1.68, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): CC(=N)Nc1cccc(CCN)c1
InChIKey: AIFNQRPPUHOXAT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 177.25, ALogP 1.6, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): CNCc1cccc(NC(C)=N)c1
InChIKey: VQOMTZBTOWIOMK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 3, PSA 47.91, QED 0.49
Compound (SMILES): CC(=N)Nc1cccc(CN(C)C)c1
InChIKey: HBGZRHPAPXQHAY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 191.28, ALogP 2.16, HBA 2, HBD 2, PSA 39.12, QED 0.57
Compound (SMILES): CC(=N)Nc1cccc(CN2CCOCC2)c1
InChIKey: UFIBXKAMBPHPFD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 233.31, ALogP 1.93, HBA 3, HBD 2, PSA 48.35, QED 0.62
Compound (SMILES): CC(=N)Nc1cccc(CNO)c1
InChIKey: FEXUXJFMSIKPEE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 179.22, ALogP 1.57, HBA 3, HBD 4, PSA 68.14, QED 0.32
Compound (SMILES): C#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIKey: LKUSYUYBQDJFNA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.39, ALogP 3.61, HBA 5, HBD 3, PSA 106.34, QED 0.54
Compound (SMILES): NCC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIKey: NDRBDNKFYLWQEU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.43, ALogP 2.94, HBA 6, HBD 4, PSA 132.36, QED 0.44
Compound (SMILES): COC(=O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: RBXQDHAKLXBWDH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.23, ALogP 1.84, HBA 5, HBD 1, PSA 81.16, QED 0.77
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccccc2)CC[C@H]1C(=O)O
InChIKey: XDWHKNMOKKQICZ-XBFCOCLRSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 339.48, ALogP 2.89, HBA 4, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCCc2ccccc2)CC[C@H]1C(=O)O
InChIKey: QVHZTNDYZCMLFE-SNPRPXQTSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 353.51, ALogP 2.93, HBA 4, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCCCc2ccccc2)CC[C@H]1C(=O)O
InChIKey: CGPUJSIVRWHBDZ-KBMXLJTQSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.54, ALogP 3.32, HBA 4, HBD 2, PSA 57.61, QED 0.55
Compound (SMILES): C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-MXSMSXNCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine alpha thrombin using H-D-Phe-PigArg-pNA as substrate by spectrophotometer
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCCl)cc(OC)c1OC
InChIKey: UTOAHEDSLBPTJU-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.92, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): CCC(c1ccc(-c2ccc(N3CCOCC3)cc2)cc1)n1ccnc1
InChIKey: FVLLKKOZZXOOHZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.46, ALogP 4.39, HBA 4, HBD 0, PSA 30.29, QED 0.69
Compound (SMILES): CCC(c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1)n1ccnc1
InChIKey: WFUKZLNJLWMBFV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.49, ALogP 5.9, HBA 4, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): CCC(c1ccc(-c2ccc(NC(C)=O)cc2)cc1)n1ccnc1
InChIKey: GMHNBYFCCAFDRN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.41, ALogP 4.51, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCC(c1ccc(-c2ccc(O)cc2)cc1)n1ccnc1
InChIKey: LYYLXDSSMORBEQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): CCC(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
InChIKey: KLKPPBLZHPPOIH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 280.35, ALogP 4.69, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C)(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
InChIKey: KOBOMOJUISJHTF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 280.35, ALogP 4.47, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CC(Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1)c1ccccc1
InChIKey: WKBACBJIPAQRKE-OUKQBFOZSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.55, ALogP 6.2, HBA 6, HBD 1, PSA 55.11, QED 0.35
Compound (SMILES): C(=C/c1c(-c2ccccc2)nc2sccn12)\c1ccnc(Nc2ccccc2)n1
InChIKey: BIZISPKHXAZMJW-VAWYXSNFSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 395.49, ALogP 5.77, HBA 6, HBD 1, PSA 55.11, QED 0.41
Compound (SMILES): CC(=O)Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: VZDFUZNYSXFDFV-BQYQJAHWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.43, ALogP 3.98, HBA 6, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: SPWBFAGJGSSFNS-MDZDMXLPSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 403.51, ALogP 5.01, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Clc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: INHDZCYGOGPCBM-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 338.82, ALogP 4.68, HBA 5, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3cc(-c4ccccc4F)n(C)n3)ccc21
InChIKey: LSBISTWCTQSLSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.85, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3cc(-c4ccccc4F)nn3)ccc21
InChIKey: YGLUVTVRMKRTQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 5.24, HBA 5, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3noc(-c4ccccc4F)n3)ccc21
InChIKey: HCCPCHOTWZKROT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21
InChIKey: HMRUGQIFAQWKBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.47, ALogP 4.64, HBA 6, HBD 1, PSA 77.63, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-SHQCIBLASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-SQHAQQRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25