lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NCC2CCCCC2)c2c(n1)NCC(c1ccc(Cl)cc1)N2
InChIKey: RQCRZQBYIWDMKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.9, ALogP 4.28, HBA 6, HBD 4, PSA 87.89, QED 0.64
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccc3Cl)C2=O)cc1
InChIKey: DLASOUKHRBZNDA-FQEVSTJZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 405.89, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O
InChIKey: SLYBJCUKCICSBD-NDEPHWFRSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 542.68, ALogP 4.32, HBA 7, HBD 1, PSA 103.49, QED 0.36
Compound (SMILES): O=P(O)(O)C(Cc1nccs1)P(=O)(O)O
InChIKey: JGERUCQQMGBXSJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 732.82 nM (pChEMBL 6.130000114440918)
Descriptors: MW 273.14, ALogP 0.37, HBA 4, HBD 4, PSA 127.95, QED 0.58
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ADYRAXCAXZNNFK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 766.94, ALogP 8.63, HBA 8, HBD 1, PSA 127.67, QED 0.09
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(CCC)C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: USZMBBMPEGRUGI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 732.92, ALogP 7.84, HBA 8, HBD 1, PSA 127.67, QED 0.1
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: QFRFAEZUAFKYNV-NDEPHWFRSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.58, ALogP 4, HBA 6, HBD 0, PSA 78.05, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1nc(O)c2nc(-c3ccc(N=[N+]=[N-])cc3)cnc2n1
InChIKey: JLTIZBFMSOTASW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 350.34, ALogP 3.33, HBA 7, HBD 2, PSA 149.65, QED 0.42
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cnc3nc(N)nc(O)c3n2)cc1
InChIKey: NTUUGMJXYUVMQC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 280.25, ALogP 2.32, HBA 7, HBD 2, PSA 146.57, QED 0.42
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3O)C2)cc1
InChIKey: ZWDOEVOQPCCHJN-SFHVURJKSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.46, ALogP 1.91, HBA 7, HBD 2, PSA 107.07, QED 0.65
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: PLMQGUCIDWXZIM-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 569.64, ALogP 3.2, HBA 6, HBD 5, PSA 179.67, QED 0.18
Compound (SMILES): Cc1ccc(Nc2ncc(-c3ccccc3)s2)nc1
InChIKey: ARVBLSJXBRCVTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)C1=O
InChIKey: IPVKRYOBGSSQMP-IBHPWDLASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 702.86, ALogP 0.83, HBA 7, HBD 7, PSA 215.68, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CC(c2ccccc2)c2ccccc2)NC(=O)C1=O
InChIKey: GZZNFOSOLRYGJI-FRMAJCGESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 778.96, ALogP 2.42, HBA 7, HBD 7, PSA 215.68, QED 0.07
Compound (SMILES): O=C(c1ccccc1C(=O)N(CCCN1CCOCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCOCC1)CCc1c[nH]c2ccccc12
InChIKey: UHKZPCLRXMIBJJ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was tested for it's binding affinity against human Tachykinin receptor 2
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 704.92, ALogP 5.46, HBA 6, HBD 2, PSA 97.14, QED 0.14
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: VOLSVJOGWHOTLO-AAXRKXIRSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was evaluated for the inhibition of porcine pepsin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 542.72, ALogP 1.42, HBA 7, HBD 5, PSA 162.93, QED 0.13
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2)cc1
InChIKey: FVDAOYOQPWBPHV-SFHVURJKSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.47, ALogP 1.78, HBA 7, HBD 2, PSA 112.86, QED 0.65
Compound (SMILES): Cc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIKey: DOPVMAHJUNWJJU-FQEVSTJZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.49, ALogP 2.51, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): Nc1[nH]nc2ccc(C(=O)N[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIKey: JRWNGSOUJJAUPR-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.61, ALogP 3.57, HBA 6, HBD 5, PSA 173.06, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: DTWSBQRVSPGMCV-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 613.7, ALogP 3.55, HBA 7, HBD 5, PSA 194.53, QED 0.09
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3)C2)cc1
InChIKey: XNQGRIJQRDBCBM-FQEVSTJZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.46, ALogP 2.2, HBA 6, HBD 1, PSA 86.84, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: UWJDXBLBDXDXEK-OUXIQBBVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 855.05, ALogP 2.32, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): CC(=O)O.CCOC(=O)C[C@H](O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: NFKXYWDRNVSVNC-WRFYFUCISA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was evaluated for the inhibition of porcine pepsin
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 500.68, ALogP 1.24, HBA 7, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GFNNYWHGGRIURL-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GFNNYWHGGRIURL-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)c2cccnc2)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: AKWIQXGPKTWFNO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 750.92, ALogP 7.28, HBA 10, HBD 1, PSA 153.45, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: SPIKQPNIMADOAR-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.53, HBA 5, HBD 4, PSA 159.44, QED 0.31
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OC)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ZFIOVFBMNJYBFQ-XDVAUXFISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 642.75, ALogP 5.05, HBA 9, HBD 1, PSA 109.75, QED 0.3
Compound (SMILES): Brc1cccc(Nc2ncc(-c3ccccc3)s2)n1
InChIKey: NDYGPMFQINTRLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.23, ALogP 4.71, HBA 4, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): c1ccc2c(c1)CCC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: MRGNBQGTIXPNTD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 357.5, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCN(CCC)c1nc(N)nc2c1NC(c1ccc(OC)cc1)CN2
InChIKey: QRWBKJRYFMHWON-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 356.47, ALogP 3.27, HBA 7, HBD 3, PSA 88.33, QED 0.7
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccc(OC)cc2)c2ccccc2)n1
InChIKey: UCJCIJOVKXGQHD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.65, ALogP 6.12, HBA 6, HBD 1, PSA 81.93, QED 0.25
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: ZFIIDVFVNVOHRN-DEOSSOPVSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.53, ALogP 2.78, HBA 5, HBD 1, PSA 73.95, QED 0.59
Compound (SMILES): CCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIKey: YSJQLDQAEFWLQE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 4.819 nM (pChEMBL 8.319999694824219)
Descriptors: MW 302.19, ALogP 0.76, HBA 5, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=P(O)(O)C(Nc1nccs1)P(=O)(O)O
InChIKey: KCMZCJPKBVPPJD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 274.13, ALogP 0.19, HBA 5, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: MOPAGBUTUMYKRR-STSQHVNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.53, ALogP 3.46, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1)NC1CCCCC1
InChIKey: IEPISVCAMUYFSM-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 560.72, ALogP 3.28, HBA 7, HBD 5, PSA 140.23, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: JKBJGEBTZREIFV-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 554.67, ALogP 3.47, HBA 7, HBD 5, PSA 140.23, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCCN)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: NJRTXLQMEKTXLZ-VWLOTQADSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.57, ALogP 2.75, HBA 6, HBD 1, PSA 91.18, QED 0.52
Compound (SMILES): CC1(C)C[C@@]2(C)C(=CC1=O)CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: IFQGCFSQXXEGDT-UWVSKHRXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1nccnc1C(=O)N(CCCN1CCOCC1)CCc1c[nH]c2ccccc12
InChIKey: YFWYRNSGSCZDSI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was tested for it's binding affinity against human Tachykinin receptor 2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 579.71, ALogP 3.82, HBA 6, HBD 3, PSA 119.24, QED 0.21
Compound (SMILES): CC(C)c1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: SWBYVNBRVWWFJT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 6.09, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: PBXZHEOVJMPKDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.43, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): Cc1cccc(Nc2ncc(-c3ccccc3)s2)n1
InChIKey: GWROPDIJKXVREA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Clc1ccc(Nc2ncc(-c3ccccc3)s2)nc1
InChIKey: PAYGNEBZIPMOEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 287.78, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CN(CCCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: IIJLPOWYILJPAA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 3.119 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.72, ALogP 1.43, HBA 5, HBD 5, PSA 147.76, QED 0.28
Compound (SMILES): COc1ccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZUEWACIUWCRHMM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 413.3, ALogP 0.79, HBA 6, HBD 5, PSA 156.99, QED 0.26
Compound (SMILES): CCOc1cccc(Oc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: PKUBIFVLLLNKCO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.36, ALogP 4.44, HBA 5, HBD 0, PSA 49.81, QED 0.67
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CHQNQZTUBMLBST-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 541.63, ALogP 3.26, HBA 5, HBD 5, PSA 168.23, QED 0.16
Compound (SMILES): CCCC(=O)N(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1)c1cccnc1
InChIKey: KVNRZBWFPQTUCB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 715.92, ALogP 7.38, HBA 9, HBD 1, PSA 140.56, QED 0.11
Compound (SMILES): COc1cc2nccc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WCVTXEYTMLUPPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 359.22, ALogP 4.76, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LXYOECOOPWISTL-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-Deltorphin 2 binding to mouse delta opioid receptor expressed in rat GH3 cell membranes by Cheng-Prusoff analysis
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 569.66, ALogP 0.18, HBA 7, HBD 6, PSA 191.16, QED 0.17
Compound (SMILES): COc1cccnc1Nc1ncc(-c2ccccc2)s1
InChIKey: GKFFCSCGDWRTCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccnc(Nc2ncc(-c3ccccc3)s2)c1
InChIKey: FUZOMJNUEXJFMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Nc1nc(O)c2nc(-c3ccccc3)cnc2n1
InChIKey: AITDDBTWXKHWNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 239.24, ALogP 1.37, HBA 6, HBD 2, PSA 97.81, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc(-c3ccccc3)s2)n1
InChIKey: KXCIGZYAUKVOFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccc(C)cc2)c2ccccc2)n1
InChIKey: XQBMGPKCZJQHBI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 461.65, ALogP 6.42, HBA 5, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): Cc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIKey: RMVOBMKURSHNFJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 288.16, ALogP 0.5, HBA 5, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCSc1ccccc1)P(=O)(O)O
InChIKey: YXGOWAGLIOCSAL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 385.32, ALogP 1.15, HBA 5, HBD 6, PSA 147.32, QED 0.2
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccccc2)c2ccccc2)n1
InChIKey: CNDPIUXURHOCNR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.63, ALogP 6.11, HBA 5, HBD 1, PSA 72.7, QED 0.29
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(NC(=O)c1ccc(F)cc1F)c1ccccc1
InChIKey: LGZBUJYUWREYEP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.61, ALogP 6.39, HBA 5, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: RBAGUTHIQQDDMW-GTSVPISWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: YBQJZPUCIDDTLT-GTSVPISWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.44, ALogP 4.48, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): O=C(c1nccnc1C(=O)N(CCCN1CCOCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCOCC1)CCc1c[nH]c2ccccc12
InChIKey: UPENVEOWPSJJOV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was tested for it's binding affinity against human Tachykinin receptor 2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 706.89, ALogP 4.25, HBA 8, HBD 2, PSA 122.92, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)C1=O
InChIKey: ZTFYCHKQLUDFKU-QHAWAJNXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.65, ALogP -0.29, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C1=O
InChIKey: LKXZNTIDADHWEU-BHIFYINESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 555.68, ALogP 0.1, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): NCC1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity was determined by measuring the ability to displace [125I]SCH-23982 from Dopamine receptor D1 in rat caudate (in vitro)
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: QIJHPTDYMCINPX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 522.84, ALogP 8.22, HBA 3, HBD 1, PSA 66.48, QED 0.18
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(O)cc21
InChIKey: UCJKVJLBKOFYNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)CC(=O)N(Cc1ccccc1)C(C)C
InChIKey: PSBVMZBAKZHHIG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.61, ALogP 5.11, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): Cc1ncn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1C
InChIKey: KWNLTXMGFAGRNR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.14, ALogP -0.5, HBA 5, HBD 5, PSA 153.11, QED 0.47
Compound (SMILES): COc1cc2ncnc(Oc3cccc(Br)c3)c2cc1OC
InChIKey: BRHOGFZRGDIAMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 361.2, ALogP 4.2, HBA 5, HBD 0, PSA 53.47, QED 0.7
Compound (SMILES): Nc1nc(O)c2nc(-c3ccc(F)cc3)cnc2n1
InChIKey: OAPKFNQPDNASHY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.23, ALogP 1.51, HBA 6, HBD 2, PSA 97.81, QED 0.69
Compound (SMILES): Nc1nc(O)c2nc(C#Cc3ccccc3)cnc2n1
InChIKey: INSJJMGHZMZSED-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 263.26, ALogP 1.11, HBA 6, HBD 2, PSA 97.81, QED 0.59
Compound (SMILES): CCCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 5.92, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Cl)cc21
InChIKey: ILTGZDGUCGJVPV-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): Cc1[nH]cnc1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: LYELYASAJRUAGW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 286.12, ALogP -0.74, HBA 4, HBD 6, PSA 163.97, QED 0.39
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc(CN4CCCC4)cn3)s2)cc1
InChIKey: CRATWJDHVNOZDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.46, ALogP 4.54, HBA 5, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIKey: IPUSMGHNRFCXKP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 330.24, ALogP 1.54, HBA 5, HBD 5, PSA 139.98, QED 0.47
Compound (SMILES): Nc1nc2c(c(N3CCCCC3)n1)NC(c1ccccc1)CN2
InChIKey: GVLFCTJITPSASQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.41, ALogP 2.63, HBA 6, HBD 3, PSA 79.1, QED 0.79
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: OVIRLMBMKPLLBQ-HSZRJFAPSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.5, ALogP 2.74, HBA 5, HBD 1, PSA 73.95, QED 0.63
Compound (SMILES): CCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: UDIKGVCXWDWZNY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.64, ALogP 7.75, HBA 2, HBD 1, PSA 46.17, QED 0.24
Compound (SMILES): NCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OCc1ccccc1)C(N)=O
InChIKey: UGNXHFQMQHHYBF-KBPBESRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 452.47, ALogP -1.52, HBA 8, HBD 6, PSA 230.09, QED 0.07
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: ZFIIDVFVNVOHRN-XMMPIXPASA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.53, ALogP 2.78, HBA 5, HBD 1, PSA 73.95, QED 0.59
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: QJQLTVVRXSWODR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WONJRPPMDVDSKK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.67, ALogP 6.56, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: GCCKPAUGIAPVNW-LJAQVGFWSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.6, ALogP 4.61, HBA 5, HBD 0, PSA 65.16, QED 0.35
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc4ccccc34)C2)cc1
InChIKey: DIDRALNGAJEZDV-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.53, ALogP 3.96, HBA 5, HBD 1, PSA 73.95, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CCN)C(N)=O
InChIKey: RBDZHBNCYGVQCO-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.38, ALogP -3.31, HBA 7, HBD 6, PSA 220.86, QED 0.07
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOC1
InChIKey: FNTQXASNMYZUHY-YECVLQETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.72, ALogP 3.66, HBA 6, HBD 3, PSA 100.13, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: OEMJWWPUTLNCBD-XPWALMASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 569.71, ALogP 0.49, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIKey: WWPNKNDRIFQGQU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 = 2856 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.42, ALogP 5.1, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: OEYIMBQHYPIFJN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: PQLMHSCAWDDKIA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.65, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CUANVPYNTKAUIO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.77, ALogP 7.92, HBA 4, HBD 1, PSA 72.47, QED 0.16
Compound (SMILES): Cn1ccnc1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: KXZAQOYIXOBXMR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1.972 nM (pChEMBL 8.710000038146973)
Descriptors: MW 286.12, ALogP -1.04, HBA 5, HBD 5, PSA 153.11, QED 0.44
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2cccc(Cl)c2)c2ccccc2)n1
InChIKey: QZSVSHBIKTXRRA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.07, ALogP 6.77, HBA 5, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): CN(CCCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PHJKOHNOPDCMQN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 10.07 nM (pChEMBL 8)
Descriptors: MW 397.3, ALogP 1.17, HBA 5, HBD 5, PSA 147.76, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(NC(=O)CBr)cc1)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: LCFDGVXDFUKBGU-BWGWWWHMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 530.53, ALogP 6.19, HBA 4, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): COP(=O)(CCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1)C[C@@H](O)CC(=O)O
InChIKey: UQEWOVNIGZJYNL-STFFIMJZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 422.43, ALogP 4.72, HBA 4, HBD 2, PSA 83.83, QED 0.57
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C
InChIKey: VZJFGSRCJCXDSG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: FWCXTGWPWWYCFC-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 590.79, ALogP 4.3, HBA 7, HBD 5, PSA 140.23, QED 0.17
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: FFKXTXJQZGIKQZ-SUYKBSMSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.56, ALogP 3.24, HBA 6, HBD 2, PSA 85.22, QED 0.67
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIKey: GKRNNOAJHCRGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.5, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O
InChIKey: AAXGNXOJOSOUQQ-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 441.58, ALogP 4.21, HBA 5, HBD 0, PSA 65.16, QED 0.47
Compound (SMILES): CN(CCCCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: BSYXOKUSJJYWAB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 409.36, ALogP 2.11, HBA 4, HBD 5, PSA 138.53, QED 0.26
Compound (SMILES): COc1cc(OC)c(OC(=O)CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIKey: IDUPSFPZQXYKRL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.57, ALogP 4.31, HBA 7, HBD 1, PSA 100.16, QED 0.41
Compound (SMILES): CCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: UAKRFWNTTYEBBN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.55, ALogP 4.8, HBA 4, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): NCCCN(CC(N)=O)C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: REHMBEOZHMIGQG-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 332.37, ALogP -3.15, HBA 7, HBD 5, PSA 208.99, QED 0.09
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: AURSGHSGYZTDLL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.77, ALogP 7.92, HBA 4, HBD 1, PSA 72.47, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3cccc(OC)c3OC)c2cc1OC
InChIKey: NQWDTJUCVNPURX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): CCCCCCCCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: VTOYBSOXUKMFGF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.72, ALogP 7.14, HBA 4, HBD 1, PSA 72.47, QED 0.2
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIKey: JZDOYAVNMGSJNE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cc2nccc(Oc3cccc(N)c3)c2cc1OC
InChIKey: KOTHQRYMXOUUHZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 296.33, ALogP 3.63, HBA 5, HBD 1, PSA 66.6, QED 0.74