lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCN(C(=O)CCC(=O)O)CC3)CC2)cc1
InChIKey: WLQJQALAABBADP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.48, ALogP 1.68, HBA 4, HBD 3, PSA 127.79, QED 0.51
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: MMRLXTCMJMOLTL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.62, ALogP 2.11, HBA 8, HBD 2, PSA 145.94, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCCc1ccccc1)P(=O)(O)O
InChIKey: OIBLGXDNNMPQDG-PMPJFHHKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.56, ALogP 5.7, HBA 2, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: WIZNRUGPDHNTSZ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.63, ALogP 2.15, HBA 6, HBD 3, PSA 128.7, QED 0.47
Compound (SMILES): CC(CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)CC(=O)O
InChIKey: VMLPWYDZLZPORX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.5, ALogP 3.09, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): O=C(O)CN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1
InChIKey: YBNJLYBKNGJHKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.52, ALogP 2.09, HBA 5, HBD 1, PSA 76.98, QED 0.83
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: MBNNZQMWRRSBHP-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.58, ALogP 2.95, HBA 6, HBD 3, PSA 120.86, QED 0.48
Compound (SMILES): O=C(O)CNC1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: SOVYOPFEGIGRIO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.41, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.89
Compound (SMILES): O=C(O)CN1CCC2(CCC(C(=O)N3CCC(C4CCCCC4)CC3)CC2)CC1
InChIKey: RDSXFJKTNOUQMU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.6, ALogP 4.16, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): O=C(O)CCCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1
InChIKey: SPPAPBYMMLTYHN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 461.65, ALogP 3.28, HBA 4, HBD 2, PSA 89.95, QED 0.63
Compound (SMILES): O=C(O)CCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1
InChIKey: CHDAWJSUWXVORD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.62, ALogP 2.89, HBA 4, HBD 2, PSA 89.95, QED 0.68
Compound (SMILES): O=C(O)CC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1
InChIKey: QAUBNCZLBFZPKK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.59, ALogP 2.5, HBA 4, HBD 2, PSA 89.95, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1
InChIKey: POAXPYRRYLKVJQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.55, ALogP 2.48, HBA 5, HBD 1, PSA 76.98, QED 0.8
Compound (SMILES): O=C(O)CCNC1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: YLKMYPPTWZCLOF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.43, ALogP 2.68, HBA 4, HBD 2, PSA 65.46, QED 0.87
Compound (SMILES): O=C(O)COC1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: XZGXQRAEVZSJIH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.39, ALogP 2.71, HBA 4, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): O=C(O)CCCNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: LUILGBSAWABNTA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 359.47, ALogP 2.84, HBA 4, HBD 2, PSA 82.53, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)C(=O)O)cc1
InChIKey: JKEXIYXWHPGQLX-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.65, ALogP 2.81, HBA 6, HBD 2, PSA 119.91, QED 0.56
Compound (SMILES): O=C(O)C[C@@H](NC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)c1ccccc1
InChIKey: JNMHMFBZJMPXKX-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.54, ALogP 4.19, HBA 4, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): CCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIKey: HDOOWYGBFWMHAV-RRFJBIMHSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Compound was evaluated for inhibition of [3H]TCP binding to Nicotinic acetylcholine receptor of Torpedo californica
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 223.4, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCC(C(=O)O)CC3)CC2)cc1
InChIKey: JTIDVFSMRYUKKU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.43, ALogP 2.47, HBA 3, HBD 3, PSA 107.48, QED 0.58
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCC(C(=O)NCC(=O)O)CC3)CC2)cc1
InChIKey: FGGNNPMGNZEKNU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 400.48, ALogP 1.58, HBA 4, HBD 4, PSA 136.58, QED 0.44
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCC(C(=O)NCCCC(=O)O)CC3)CC2)cc1
InChIKey: ZRMNAAYJYIZPNZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.52, ALogP 2.73, HBA 4, HBD 4, PSA 119.51, QED 0.32
Compound (SMILES): CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: GPKDWNWVODHEAY-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.58, ALogP 3.05, HBA 6, HBD 2, PSA 112.07, QED 0.54
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: WVAHTVNIUCSTBB-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.62, ALogP 2.01, HBA 8, HBD 3, PSA 154.73, QED 0.47
Compound (SMILES): O=C(N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O)OCc1ccccc1
InChIKey: CGSCSHWTEZCGFQ-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.59, ALogP 3.35, HBA 6, HBD 3, PSA 120.86, QED 0.51
Compound (SMILES): N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: RVSMFPSUNDUYNU-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 360.46, ALogP 1.39, HBA 5, HBD 3, PSA 108.55, QED 0.73
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCC(C(=O)NCCC(=O)O)CC3)CC2)cc1
InChIKey: MGJLLYMSYBFFFT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.5, ALogP 2.34, HBA 4, HBD 4, PSA 119.51, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2CCC3(CC2)CCN(c2ccncc2)CC3)C(=O)O)cc1
InChIKey: BGZXFBKQLANYBE-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.65, ALogP 2.71, HBA 6, HBD 3, PSA 128.7, QED 0.49
Compound (SMILES): O=C(N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O)OCc1ccccc1
InChIKey: OYCLLPDCZQPWQL-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.59, ALogP 3.45, HBA 6, HBD 2, PSA 112.07, QED 0.58
Compound (SMILES): C[C@@H](CC(=O)O)NC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: DNUZGOCLFBAJAL-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.47, ALogP 2.84, HBA 4, HBD 2, PSA 82.53, QED 0.84
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: UYQJMOHRDQCUAJ-FJNYLYSMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 455.6, ALogP 5.31, HBA 3, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: RABJRVWIRCPRHL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.63, ALogP 2.24, HBA 6, HBD 2, PSA 119.91, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: HHELCLHDYXLYEA-GQPVCAJPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.59, ALogP 5.54, HBA 3, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): O=C(O)CC(=O)N1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)CC1
InChIKey: NCJLNTOBRLDGIB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.53, ALogP 2, HBA 5, HBD 1, PSA 94.05, QED 0.74
Compound (SMILES): O=C(O)COC1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)CC1
InChIKey: RENVXDKFHIXEOI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.52, ALogP 2.45, HBA 5, HBD 1, PSA 86.21, QED 0.81
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-TYDKRXPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)P(=O)(O)O
InChIKey: MONZTFSZTWQCKH-IJFRVEDASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 302.35, ALogP 3.9, HBA 2, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LPPZLSXKLZOBLE-FOKACHAHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 5.79, HBA 3, HBD 4, PSA 123.93, QED 0.16
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KKBOHNYRLUVWLZ-GQPVCAJPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.59, ALogP 5.4, HBA 3, HBD 4, PSA 123.93, QED 0.19
Compound (SMILES): O=C(O)CCCCCCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: YWCAGHGPKWYRLG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.52, ALogP 3.72, HBA 4, HBD 1, PSA 73.74, QED 0.69
Compound (SMILES): O=C(O)CCCCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: ATLVGYXVTSMMQV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.47, ALogP 2.94, HBA 4, HBD 1, PSA 73.74, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-MYQGMCEYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIKey: IXMCQKQMOVPLAE-BCGBWNSWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.59, ALogP 5.24, HBA 4, HBD 3, PSA 112.93, QED 0.18
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: MMRLXTCMJMOLTL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.62, ALogP 2.11, HBA 8, HBD 2, PSA 145.94, QED 0.54
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: QYLBZDCYGRTUQE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.52, ALogP 4.52, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: WVAHTVNIUCSTBB-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 519.62, ALogP 2.01, HBA 8, HBD 3, PSA 154.73, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: ISMDHWZGHKZNRH-XYOKQWHBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Farnesyltransferase from bovine brain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.29, ALogP 3.53, HBA 2, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor in rat brain membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CC(=O)C1=CCCC2CCC1N2
InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: XWDXWBALIUAPLO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.49, ALogP 4.13, HBA 6, HBD 1, PSA 94.86, QED 0.48
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: QYLBZDCYGRTUQE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 458.52, ALogP 4.52, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-TYDKRXPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIKey: HDOOWYGBFWMHAV-RRFJBIMHSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Compound was evaluated for inhibition of [3H]TCP binding to Nicotinic acetylcholine receptor of Torpedo californica
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 223.4, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIKey: HDOOWYGBFWMHAV-RRFJBIMHSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Compound was evaluated for inhibition of [3H]TCP binding to Nicotinic acetylcholine receptor of Torpedo californica
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 223.4, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.38, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
InChIKey: BBVNYSAAUUALLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: MDBNODWEXWKOIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 314.43, ALogP 3.15, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: UIMWAYHYLHGYET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VRAFZGTXFNQHGJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 339.4, ALogP 2.3, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIKey: WDFMDNUTOSLOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2C receptor expressed in 3T3 cells using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 382.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.29, QED 0.65
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: OOJLJEDKMZDNKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.38, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc[nH]2)CC1
InChIKey: QCDUWXTWVDOIDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.42, ALogP 1.58, HBA 4, HBD 2, PSA 60.6, QED 0.85
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC
InChIKey: ZRFPOKUZWBSQLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.35, ALogP 2.11, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: ZHWDUKIUIZWUMD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.45, ALogP 3.94, HBA 6, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P55772
Assay: Inhibition of mouse CD39
Measurement: IC50 = 49760 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-SMIHKQSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: PMNNJWNEWDGYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: FNKGYWFCFILCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 264.33, ALogP 0.17, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-INIZCTEOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human neutrophil gelatinase, matrix metalloprotease-2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 456.59, ALogP 2.92, HBA 5, HBD 4, PSA 112.46, QED 0.4
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: HLNBZYKOBLAYTJ-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 7143 nM (pChEMBL 5.150000095367432)
Descriptors: MW 538.65, ALogP -1.19, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): CNc1cc(S(=O)(=O)c2ccc(N)cc2)cc(Br)n1
InChIKey: VQGXDKWYDBXYNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 7 receptor expressed in CHO cells using [3H]LSD as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 342.22, ALogP 2.3, HBA 5, HBD 2, PSA 85.08, QED 0.66
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OJIVGUBQABAVAH-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 554.65, ALogP -1.48, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZADZOIWPCBRVKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1c(C)cc(Cc2cnc(N)nc2N)cc1C
InChIKey: DOUDCSREUZJYFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 258.32, ALogP 1.86, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NQSAAPCTPUNSPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.43, ALogP -0.06, HBA 8, HBD 3, PSA 161.21, QED 0.66
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c(C)cccc1C)C(=O)NCCC(N)=O
InChIKey: OELGUIBMBJLJPS-NXCFDTQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 594.76, ALogP 0.05, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChIKey: QVHFSGMRVQZGMC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.36, ALogP 2.35, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccnc2)CC1
InChIKey: RPFDZEAPDWUCAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1
InChIKey: KSMWSYNAJGWNMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 7 receptor expressed in CHO cells using [3H]LSD as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 397.3, ALogP 1.67, HBA 6, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: NFUYVKMAGIJYKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested for the agonist activity against histamine H3 receptor of guinea pig ileum
Measurement: Kd = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 255.24, ALogP 2.6, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: RZABJMIODMWRPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.39, ALogP 2.62, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccccc1
InChIKey: XOIYZMDJFLKIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 173.19, ALogP 0.27, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VLYJATOLYFZNCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 286.38, ALogP 2.45, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: MJBWRUCEYONERX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Antibacterial activity against Staphylococcus aureus
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 304.35, ALogP 1.65, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VPEAGVDKWIKNBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 300.36, ALogP 1.98, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: ZWUMGQPKPLFJSY-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VUFHNPMFUHPXBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-OCEACIFDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation measured after 21 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of thymidylate synthase in Lactobacillus casei
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 from [gamma32P]ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): O=C(O)c1cc2cc(F)ccc2[nH]1
InChIKey: WTXBRZCVLDTWLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 179.15, ALogP 2.01, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: IFFPICMESYHZPQ-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 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CCCCCCCCOS(N)(=O)=O
InChIKey: ZXWAFSSPWCHAJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.31, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: ZJHZBDRZEZEDGB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GAL4 fused-human CAR-LBD transfected HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: SXCBCJFEHSPGNX-KSZLIROESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 470.61, ALogP 2.2, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccccc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HLOJKFSLAAGGSY-HBMCJLEFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 510.66, ALogP 1.66, HBA 6, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Nc1ccncc1
InChIKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: YGRSMPVCBHOYMS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50339
Assay: Inhibitory activity against rat peritoneal chymase
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): OCC(O)CO
InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 92.09, ALogP -1.67, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
InChIKey: KHJNUJLYIHQWQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity to inhibit HIV-1 Reverse transcriptase activity in K103N
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.78, ALogP 2.75, HBA 3, HBD 2, PSA 93.02, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: XWDXWBALIUAPLO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 444.49, ALogP 4.13, HBA 6, HBD 1, PSA 94.86, QED 0.48