lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnc6ccccc6n5)nn23)C2CCC4CC2)cc1
InChIKey: AKDSPRXIQQMVKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.5, ALogP 5.07, HBA 7, HBD 0, PSA 78.09, QED 0.39
Compound (SMILES): Cc1csc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZQWZTGULGCIKLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1noc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: SBEYFGRWTIYTGH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CSOc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: QFNLKRRCJPMHMC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.56, ALogP 5.78, HBA 7, HBD 0, PSA 61.54, QED 0.35
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccsc5)nn23)C2CCC4CC2)cc1
InChIKey: UHMKDOILYUOVOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.5, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CCn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: RZOFEWOHNOOHND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 400.49, ALogP 4.34, HBA 7, HBD 0, PSA 70.13, QED 0.5
Compound (SMILES): Cc1nc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)no1
InChIKey: SHHPYNVQBLHDPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CCCn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ZQLPLWRQUVVKJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 415.5, ALogP 4.13, HBA 8, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): CN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
InChIKey: XPVNRORENSGCQA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.41, ALogP 3.58, HBA 5, HBD 2, PSA 81.06, QED 0.6
Compound (SMILES): c1ccc(Cn2ccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FTBGMXWQYKNAKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.56, ALogP 5.37, HBA 7, HBD 0, PSA 70.13, QED 0.34
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)s1
InChIKey: DLHLOWZPQSHARU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KZSDRHSSHPIBAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): COc1cc(NNCc2cnc3nc(N)nc(N)c3c2C)c(-n2cccc2)cc1OC
InChIKey: GZEFHUMJXAFGEM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.48, ALogP 2.42, HBA 10, HBD 4, PSA 138.16, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBHPHSQWJHMNGV-QMLOSLAFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1826.07
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: KXFDCFUYOVEVNK-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1953.25
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: MVPUNRVYBMTYQV-WBLIHRFOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.06761 nM (pChEMBL 10.170000076293945)
Descriptors: MW 1971.24
Compound (SMILES): COc1cc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: URXVJLPACVARIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): Cc1c(C)c(-n2cccc2)c(C)c(C)c1NNCc1cnc2nc(N)nc(N)c2c1C
InChIKey: LOGSJNCECBLVHV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.53, ALogP 3.64, HBA 8, HBD 4, PSA 119.7, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: DUUWHHOFZDVFQX-INAFUKAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1812.09
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: SULXKHKRQBXLOJ-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1939.27
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: RONPEYBYZVADRG-OJQBRUKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1957.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: WDYPXARJCWSHOK-VCHJKMGOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1826.07
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: GWLOPDSPROHMLL-QJBMDLFOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 1971.24
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NNCc1cnc2nc(N)nc(N)c2c1C
InChIKey: MNZDIWXEIZVHOT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.47, ALogP 3.29, HBA 8, HBD 4, PSA 124, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc(Cl)c1)C2
InChIKey: INIMYGQHGBIDJT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.8, ALogP 2.51, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)(C)C)cc3Cl)cc2O1
InChIKey: PGLIQFLEQISCIL-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.97, ALogP 6.04, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4ccccc34)ccc2n1
InChIKey: XZONZOMFYCKLPC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 315.38, ALogP 3.56, HBA 5, HBD 3, PSA 89.85, QED 0.54
Compound (SMILES): CNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cn2)C1
InChIKey: DOKSQMPMAHUKLJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against human MCH-R1 by GTPgammaS assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.47, ALogP 3.8, HBA 4, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): COCc1cc(N(C)CC2CCc3nc(N)nc(N)c3C2)cc(COC)c1COC
InChIKey: VJFGAIISPFWMAS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.54, ALogP 2.32, HBA 8, HBD 2, PSA 108.75, QED 0.64
Compound (SMILES): COc1cc(N2C=Cc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: BIGRVUZNHBDRLI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.41, ALogP 2.21, HBA 9, HBD 2, PSA 121.64, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: ASZJDTFIBZKMPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 631.92 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.3, ALogP 2.77, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): Cc1c(CN(C)c2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: SSFGEHKXRJGWSX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 294.36, ALogP 2.13, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(O)cc1-n1cccc1
InChIKey: MJEOBYNCZHFEPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.44, ALogP 2.61, HBA 9, HBD 4, PSA 137.13, QED 0.38
Compound (SMILES): CC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MDYDGUOQFUQOGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 390.57, ALogP 5.61, HBA 5, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: DIHFBNUDSJVTRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 328.35, ALogP 1.55, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NERXPXBELDBEPZ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Affinity Phenotypic Cellular interaction: (Sulforhodamine B assay (cell proliferation assay on SKBR3 cell line)) EUB0000654a EGFR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 858.2 nM (pChEMBL 6.070000171661377)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: CJUWBZDJMYYRDG-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24A
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.5, ALogP 4.16, HBA 6, HBD 1, PSA 79.25, QED 0.42
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl
InChIKey: XQCAPMQFOQTBDQ-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Rat gonadotropin-releasing hormone receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1
InChIKey: WDMMWNUGDTVAIZ-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.06, ALogP 7.43, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
InChIKey: SPHKXPKCNHWKFN-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.51, ALogP 4.02, HBA 6, HBD 1, PSA 79.25, QED 0.44
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FFDBDHNMNCPWCW-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Rat gonadotropin-releasing hormone receptor
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 491.49, ALogP 3.74, HBA 7, HBD 1, PSA 88.48, QED 0.44
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](c3ccccc3)N(C)C)c2=O)c1F
InChIKey: NAKAWVWXVKWSQY-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Rat gonadotropin-releasing hormone receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.56, ALogP 4.76, HBA 6, HBD 0, PSA 56.47, QED 0.33
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: NUNVFFCNHYEXAC-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Rat gonadotropin-releasing hormone receptor
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 491.54, ALogP 4.28, HBA 6, HBD 1, PSA 65.26, QED 0.4
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KSMPQSVSWDXWJN-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Rat gonadotropin-releasing hormone receptor
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 505.52, ALogP 3.78, HBA 7, HBD 1, PSA 88.48, QED 0.43
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: CFUHKRLMDNFZED-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): O=c1cc(CN2CCC(Cc3ccccc3)CC2)oc2ccccc12
InChIKey: QKHWOVCJIMCXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 4.25, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: DKJJVAGXPKPDRL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 318.61, ALogP 2.07, HBA 3, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: LTCASCAKDDGTLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccccc12
InChIKey: NXKAXFXPOZEBIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: DRBIGHXBYOJZLO-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.45, ALogP 5.69, HBA 5, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: UQLOTEZFDHTNMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIKey: OMZPZOSWJGZBRV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against Melanin-concentrating hormone receptor 1 in diet-induced obese mice
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1
InChIKey: AOWBYHGZFBMURE-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 499.05, ALogP 7.18, HBA 4, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: BTHWMJUPMGCKFS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.43, ALogP 5.59, HBA 2, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cccc(Cl)c3)ccc2o1
InChIKey: ARRAWZMFGXGZJA-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIKey: SLJXLWDNADHNLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=C(c1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1)C1CC1
InChIKey: REZSROOERNUDJU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of [3H]pyrilamine binding to human H1 histamine receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): c1cncc(-c2cnc3ccccc3c2)c1
InChIKey: TYVWGQYBWPFUKK-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC
InChIKey: LFKQSJNCVRGFCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): O=C1CC(CN2CCC(Cc3ccccc3)CC2)Cc2ccccc21
InChIKey: RCLSGLJLLLRQJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: XBTOAGKXNKAIIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 320.48, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): c1cncc(-c2ccsc2)c1
InChIKey: FQCXYANVLWAPNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1cncc(-c2c[nH]cn2)c1
InChIKey: YFOKBFRTGLSZLU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1nc(-c2cccnc2)c[nH]1
InChIKey: CRTCNWBTASZQFC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cc(F)cc(F)c3)ccc2o1
InChIKey: JSFFTMNTWAMSKS-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 369.41, ALogP 4.97, HBA 3, HBD 0, PSA 33.45, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3)ccc2o1
InChIKey: PDVKXZUSXVGYMI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 333.43, ALogP 4.69, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIKey: QDCUYFUPXSPBMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.45, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C#N)c3)ccc2o1
InChIKey: WWEXCCZITRBBJR-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): Fc1ccc(-c2ccsc2)cn1
InChIKey: UJFDLQZAPFUWOD-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 179.22, ALogP 2.95, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIKey: UXTFWAJYDNDQIT-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 638.88, ALogP 7, HBA 6, HBD 5, PSA 104.9, QED 0.04
Compound (SMILES): COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: SUIMARUJTPHLCU-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 605.85, ALogP 5.94, HBA 6, HBD 3, PSA 83.66, QED 0.06
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)C4CC4)cc3)ccc2o1
InChIKey: POAWKGPFNHDXRG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 373.5, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)s1
InChIKey: HRTKQHILWNVFIX-KPKJPENVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 204.25, ALogP 2.62, HBA 4, HBD 1, PSA 45.48, QED 0.46
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)o1
InChIKey: NJFOVAJRFITZIG-KPKJPENVSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 188.19, ALogP 2.15, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: AZWATKGVDUSMSO-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 347.46, ALogP 5.33, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1
InChIKey: YANFQSPNBDHUOP-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 347.46, ALogP 5, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): COc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1
InChIKey: ZGSUVVWUSJSBAJ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 363.46, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): Cc1cscc1-c1cccnc1
InChIKey: RRFCTHIOMKUJRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibition of mouse CYP2A5 (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1cscc1-c1ccc(F)nc1
InChIKey: KEERDUCTIKTUOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=C1c2ccccc2OCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: ODWZSCLUZWGCOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.45, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=c1c(CN2CCC(Cc3ccccc3)CC2)coc2ccccc12
InChIKey: WZWRAAKVOATXPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.43, ALogP 4.25, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C(C)(C)O)c3)ccc2o1
InChIKey: CIPPJHOVCBGSOP-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 363.5, ALogP 5.35, HBA 3, HBD 1, PSA 36.61, QED 0.66
Compound (SMILES): O=C1CC(CN2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIKey: CXIPMENSBSJLHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 3.25, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: AJZBPCAHQHCXMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.45, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): C[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3F)ccc2o1
InChIKey: WRJKIXYAASDVFO-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3F)c2cc1OC
InChIKey: NZYLXYBIWNIAGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in DHER14 cells by Western blot analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.8, ALogP 4.77, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: NECDJQNRWSICKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.66, ALogP 7.23, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-BGPJRJDNSA-N
Target: Os06g0676700 protein (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V4
Assay: PUBCHEM_BIOASSAY: Counterscreen for Glucocerebrosidase Inhibitors: qHTS Assay for Rice alpha-Glucosidase at pH 5.0. (Class of assay: confirmatory) [Related pubchem assays: 348, 360 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIKey: XNPQCHOSZVJBHP-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human alpha thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.71, ALogP 1.54, HBA 8, HBD 5, PSA 193.1, QED 0.08
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
InChIKey: GHKISGDRQRSCII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against human alpha-fucosidase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-UNTFVMJOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CN1CCC(Cc2c[nH]cn2)CC1
InChIKey: KIAVPENCSGKVQP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine binding to COS-7 cell membranes expressing human histamine H1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 179.27, ALogP 1.29, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)c1nc2ccccc2s1
InChIKey: WMRKAKWLHJNCKA-HJOGWXRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human alpha thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 665.8, ALogP 1.71, HBA 9, HBD 6, PSA 207.67, QED 0.05
Compound (SMILES): CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
InChIKey: HDOVUKNUBWVHOX-QMMMGPOBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
InChIKey: HYFHYPWGAURHIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1ccncc1
InChIKey: MNQUPNOEJZVKRD-FMIVXFBMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1ccncc1
InChIKey: MNQUPNOEJZVKRD-XFXZXTDPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: MPYBYEHRQXVCIP-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 444.36, ALogP 4.85, HBA 4, HBD 1, PSA 48.72, QED 0.55
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZMYOIZHRXABMFZ-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.43, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)CC(c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: GPPWBJRNTGJGNA-XGIJUFSJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity for growth factor receptor bound protein 2 SH2 domain from human breast cancer cells
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 804.77, ALogP 3.21, HBA 6, HBD 8, PSA 245.45, QED 0.09
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: KKTITOSWJRVWOF-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.43, ALogP 5.32, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: JPJCBKFCBLFFDG-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRH receptor stimulated inositol phosphate accumulation in RBL cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 559.37, ALogP 2.96, HBA 8, HBD 1, PSA 101.25, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3OC(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: LJJACIKIUOHOLD-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRH receptor stimulated inositol phosphate accumulation in RBL cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 546.48, ALogP 2.96, HBA 9, HBD 1, PSA 110.48, QED 0.34
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: QMKMSUCBVBINOY-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 530.24, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: BZOJHIQSCLXVAL-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRH receptor stimulated inositol phosphate accumulation in RBL cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 487.49, ALogP 1.93, HBA 9, HBD 1, PSA 125.04, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(C)C(=O)C1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XQPOFONTMJXZRQ-HWYAHNCWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against Neprilysin
Measurement: IC50 = 81900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 541.65, ALogP 2.78, HBA 7, HBD 2, PSA 113.09, QED 0.35