lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]BDZ1 from CCK1R TM7 (unknown origin) containing L7.39H chimeric mutant expressed in CHO cells
Measurement: IC50 = 505.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 561 nM (pChEMBL 6.25)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Compound was evaluated for the binding affinity against human cloned 5-hydroxytryptamine 4 receptor in HeLa cells using [3H]-LSD as the radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Compound was evaluated for the binding affinity against human cloned 5-hydroxytryptamine 4 receptor in HeLa cells using [3H]-LSD as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 326.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: In vitro inhibition of Fibroblast growth factor receptor expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64680
Assay: Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D4 expressed in Saccharomyces cerevisiae
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: In vitro inhibition of Met proto-oncogene tyrosine kinase (c-Met) expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (viral attachment)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against viral attachment
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against viral attachment
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 5 minutes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1R TM2 (unknown origin) containing N2.61T chimeric mutant expressed in CHO cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 7 receptor in HEK 293 cells using [3H]5-CT as the radioligand(n=6)
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 7 receptor in HEK 293 cells using [3H]5-CT as the radioligand (n=3)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP)
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibition of Cyclin-dependent kinase 1 (CDK-1) expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: In vitro inhibition of Insulin-like growth factor I receptor expressed in baculovirus
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against RAdT of HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against RAdT of HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against RAdT of HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 15 minutes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1R TM3 (unknown origin) containing T3.28V, T3.29S chimeric mutant expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for binding affinity against Alpha-1B adrenergic receptor
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for binding affinity against Alpha-1B adrenergic receptor
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: In vitro inhibition of Tyrosine protein kinase receptor TIE-2 (Tek) expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-SRC kinase expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against rCdG of HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against rCdG of HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against rCdG of HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 using BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 30 minutes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1R TM6 (unknown origin) containing 16.51V, F6.52Y chimeric mutant expressed in CHO cells
Measurement: IC50 = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for binding affinity against Dopamine receptor D2 in CHO cells using [125I]iodosulpiride as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for binding affinity against Dopamine receptor D2 in CHO cells using [125I]iodosulpiride as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 8097.3 nM (pChEMBL 5.090000152587891)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: In vitro inhibition of Met proto-oncogene tyrosine kinase (c-Met) expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity model
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of c-Abl tyrosine kinase expressed in baculovirus
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1519.8 nM (pChEMBL 5.820000171661377)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 45 minutes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1R TM7 (unknown origin) containing L7.39H chimeric mutant expressed in CHO cells
Measurement: IC50 = 303.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was evaluated for binding affinity against Dopamine receptor D3 in CHO cells using [125I]iodosulpiride as the radioligand
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65