lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: PLNQOLJVFFNRAF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3ccnc(CO)n3)CC2)n1
InChIKey: KXEHNZFYMZBSFZ-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.37, ALogP 0.7, HBA 7, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(-c3ccccc3)s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: PZHGYBIMCRVCSW-YDTNOSRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 695.93, ALogP 4.6, HBA 8, HBD 4, PSA 118.03, QED 0.17
Compound (SMILES): COc1ccccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: KADIXLCBNDLURG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): S=C(NCc1ccco1)Nc1nccs1
InChIKey: OLLCKULTVXOISU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 239.32, ALogP 2.22, HBA 4, HBD 2, PSA 50.09, QED 0.8
Compound (SMILES): S=C(NCCOc1ccccc1)Nc1nccs1
InChIKey: MJPUUVIJLSCJEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.39, ALogP 2.51, HBA 4, HBD 2, PSA 46.18, QED 0.65
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)C)c1
InChIKey: HYXHQZASJISSQN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.16-0.41
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 246.31, ALogP 1.51, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OCCO)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PBRNXCWKTJNIAH-CCFHIKDMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 620.7, ALogP 3.92, HBA 10, HBD 3, PSA 163.83, QED 0.1
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: HVJHLWDXQXIFIC-CCFHIKDMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 604.7, ALogP 4.95, HBA 9, HBD 2, PSA 143.6, QED 0.12
Compound (SMILES): O=C(O)CCN1c2ccccc2Sc2ccccc21
InChIKey: VNTAONUWHQBAMC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.34, ALogP 3.76, HBA 3, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CC(S)CN1c2ccccc2Sc2ccccc21
InChIKey: AEYMEGDJFOGQLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity was evaluated against human Prostaglandin G/H synthase 2 was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.43, ALogP 4.61, HBA 3, HBD 1, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: AXTIAEHLYSXLLZ-GRWDXVOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2noc3ccccc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: AUWNLGCUIINJDZ-UBBBDGBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KLTAHAGHSUJFOV-GRWDXVOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 669.89, ALogP 4.08, HBA 8, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCC1CCCCC1
InChIKey: PRJJTKSOBSDZRY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCc1ccccc1
InChIKey: ZWTVJSVNQFQXRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.29, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(O)c1
InChIKey: RMJOYWZEWBHBGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 2.8-8.3
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 203.29, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): C#CCN(C)CCc1cccc(O)c1
InChIKey: ADEGSDRAQWTWTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 3.6-11.3
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 189.26, ALogP 1.5, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): C#CC(C)NCCc1cccc(OC(=O)N(C)CC)c1
InChIKey: SDKBXPYAKOHCMY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.20-0.36
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)Nc1nccs1
InChIKey: JYLRIEYSOXMZFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 302.43, ALogP 3.15, HBA 3, HBD 3, PSA 52.74, QED 0.65
Compound (SMILES): CN(C)c1ccc2ccc(S(=O)(=O)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2n1
InChIKey: UGSCYOQTKNVPEV-NMNNOPAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 756.97, ALogP 3.27, HBA 9, HBD 4, PSA 155.41, QED 0.17
Compound (SMILES): C#CCN(C)CCc1cccc(OC(=O)N(C)C)c1
InChIKey: XFPHEDHECANCFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.1-0.9
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 260.34, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)CCC)c1
InChIKey: FKERSMNGUWCIGY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.6-2.4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)CC)c1
InChIKey: OONWVXGETLDJLU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.22-1.54
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1CN
InChIKey: NATOOVQHZZEOOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 491.57, ALogP 3.21, HBA 7, HBD 3, PSA 142.33, QED 0.36
Compound (SMILES): CC(O)CN1c2ccccc2Sc2ccccc21
InChIKey: OOARYLWNROHOKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity was evaluated against human Prostaglandin G/H synthase 2 was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.36, ALogP 3.67, HBA 3, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccccc2)cc1
InChIKey: ASGYOLYWKCEISZ-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.2, ALogP 3.58, HBA 1, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C#CC(C)NCCc1cccc(OC(=O)N(C)C)c1
InChIKey: JVYLHZUZDRCHDQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.23-0.26
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.82
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)N(C)C(=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](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JKAMREUJRZWECK-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1822.11
Compound (SMILES): CCc1c(CNc2cc(C(F)(F)F)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: BEAJEDLRWCEAET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 392.39, ALogP 3.39, HBA 7, HBD 3, PSA 111.97, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIKey: KQFAYMXIXLIVEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 491.57, ALogP 3.21, HBA 7, HBD 3, PSA 142.33, QED 0.36
Compound (SMILES): Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: YDPDYJPVIDRZBN-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.47, ALogP 2.07, HBA 6, HBD 3, PSA 91.84, QED 0.73
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc3c(c2)OCO3)CC1
InChIKey: RZKNQTFDVDQOIV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 588.71, ALogP 3.24, HBA 8, HBD 3, PSA 132.22, QED 0.28
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc3c(c2)OCO3)CC1
InChIKey: SDLAGDZFGDPJLC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 573.69, ALogP 3.95, HBA 8, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JUEGCEMTUPDDGU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 588.71, ALogP 4.52, HBA 8, HBD 2, PSA 130.88, QED 0.17
Compound (SMILES): COCc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: NSJGVWKLWMQNNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.81, ALogP 2.6, HBA 7, HBD 3, PSA 111.97, QED 0.65
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCCc1ccccc1
InChIKey: AHTQSMPGKJEFNT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 3.43, HBA 3, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCC1CCCCC1
InChIKey: WLUVQLNWUAZDSM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.46, ALogP 3.38, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): Cc1c(CNc2cc(C(F)(F)F)ccc2F)cnc2nc(N)nc(N)c12
InChIKey: WASQWUJCODWDTO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 366.32, ALogP 3.27, HBA 6, HBD 3, PSA 102.74, QED 0.62
Compound (SMILES): COCc1c(CNc2cc(OC)c(OC)c(OC)c2)cnc2nc(N)nc(N)c12
InChIKey: PZZGUYRRUOQPOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.44, ALogP 1.97, HBA 10, HBD 3, PSA 139.66, QED 0.51
Compound (SMILES): Cc1c(CNc2cc(C(F)(F)F)ccc2Br)cnc2nc(N)nc(N)c12
InChIKey: FLKDFJNWRDJUHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 427.23, ALogP 3.89, HBA 6, HBD 3, PSA 102.74, QED 0.59
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1N
InChIKey: XIGWJQLIOYLFKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.36, ALogP 1.79, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): NCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OVLSTXFSQUTCEQ-AABGKKOBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.63, ALogP 1.89, HBA 7, HBD 3, PSA 131.41, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: ASNCUJROIVRVPI-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.63, ALogP 2.09, HBA 6, HBD 4, PSA 141.27, QED 0.16
Compound (SMILES): Cc1cc(Br)ccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: WZNLTWJDSXSIHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 373.26, ALogP 3.18, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(CNc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JYIWFCDCZGICHX-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.6, ALogP 4.1, HBA 6, HBD 3, PSA 77.85, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: GZKCUSKJYBMNIU-QTYVQNMISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.52, ALogP 2.66, HBA 7, HBD 2, PSA 92.12, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(O)cc2)n1
InChIKey: OUCSIVJSDQZNMB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AQPCHMHRVHPFAE-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.53, ALogP 3.28, HBA 6, HBD 2, PSA 70.75, QED 0.65
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(O)(c3ccccc3)CC2)=C(C)N1
InChIKey: ITROEMUZOALOMP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 533.63, ALogP 2.8, HBA 7, HBD 4, PSA 150.83, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIKey: JSJQUUOZSGSQMO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 480.52, ALogP 3.9, HBA 6, HBD 2, PSA 116.31, QED 0.43
Compound (SMILES): N=C(N)NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: LNLJOSHGYUNFSY-JXHPLLHESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of Escherichia coli Translocase (mraY)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.38, ALogP -4.9, HBA 11, HBD 8, PSA 225.37, QED 0.16
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIKey: JARIZJJOVRIIQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.34, ALogP 2.12, HBA 7, HBD 0, PSA 108.51, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIKey: CDQDSUSZBIFPBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 545.54, ALogP 3.93, HBA 7, HBD 3, PSA 142.33, QED 0.32
Compound (SMILES): N/C=N/C[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: SRKPSJFMWNAHDA-RBUSVLPKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of Escherichia coli Translocase (mraY)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.36, ALogP -4.39, HBA 11, HBD 6, PSA 201.85, QED 0.2
Compound (SMILES): NC(N)=CCCSCC(CS)C(=O)O
InChIKey: CCERQBAQGHKARC-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.36, ALogP 0.5, HBA 5, HBD 4, PSA 89.34, QED 0.38
Compound (SMILES): C=C(NC(=O)c1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)C(=O)NCCCCC1CCCCC1
InChIKey: AQQCPDIIPNDMEK-WKULSOCRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 531.7, ALogP 6.27, HBA 4, HBD 3, PSA 108.39, QED 0.19
Compound (SMILES): CC(C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PMGSGSRYNICBHS-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 563.81, ALogP 4.58, HBA 6, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccccc1-3
InChIKey: ABMSAGZBJYEZGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): COc1cc(-c2ccccc2)ccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: LEJZWCKEJIXXFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.46, ALogP 3.79, HBA 7, HBD 3, PSA 111.97, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2O)n1
InChIKey: PFGIYBCUVNRZKQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(Cl)cc1S(=O)(=O)n1cccc1C(=O)OCC
InChIKey: RZVGLEGUQLDRRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.88, ALogP 2.45, HBA 8, HBD 1, PSA 120.77, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)CC
InChIKey: FSBHLSINBYYIIF-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CC
InChIKey: FSBHLSINBYYIIF-HRJYBQMVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCl
InChIKey: QPBVZTQMIRREQE-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.02, ALogP 6.88, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): C#CCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: JEBXKPDQLHOFKK-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.54, ALogP 5.88, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SNGBYOSTSPYKJF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 559.67, ALogP 3.44, HBA 7, HBD 3, PSA 147.67, QED 0.23
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)Oc3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RZIZBETWVGIROJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 637.74, ALogP 4.46, HBA 8, HBD 3, PSA 156.9, QED 0.09
Compound (SMILES): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 205.3, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: BFJGDYASFRFDRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=CCN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: PDNXCHZQJQBVIV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 231.34, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(=O)CC
InChIKey: UCQSWSSAMLXKRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.84, ALogP 2.9, HBA 6, HBD 1, PSA 94.47, QED 0.77
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1
InChIKey: MRGFIKKMPYGMGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OCCOC
InChIKey: XTELADPHRDQWCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.86, ALogP 4.22, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: UCSSQROSBFPVKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 393.8, ALogP 3.91, HBA 7, HBD 2, PSA 85.73, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1
InChIKey: SBWNTOAALXMENS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 544.56, ALogP 4.68, HBA 7, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): CCc1ccc(/C=C/S(N)(=O)=O)cc1C(=O)c1ccccc1
InChIKey: IFODKGWTTXTEEP-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 by inhibition of TXB2 generation with 1 uM arachidonic acid in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc2ccccc12
InChIKey: OCZWKLXXLNWSDH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic Phospholipase A2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.43, ALogP 3.28, HBA 5, HBD 2, PSA 111.62, QED 0.35
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(c4cccc5cccnc45)CC1CC3)CO2
InChIKey: NDBSQHOHKNHYKI-CBNMVNINSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound against serotonin transport by HC5-5-HT transporter
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.5, ALogP 4.7, HBA 5, HBD 0, PSA 43.82, QED 0.62
Compound (SMILES): O=C(/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: AJIAOWVCYKDFGH-KBJNHENKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 702.98, ALogP 8.47, HBA 6, HBD 0, PSA 59.08, QED 0.16
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: KFJOAXDOAYZVOY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic Phospholipase A2
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FBGWHCFPQBQYNU-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic Phospholipase A2
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C\c1cccc2ccccc12
InChIKey: RTRAPBQOJODDGH-NKFKGCMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): COc1ccc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc1
InChIKey: DFUWEQVEBOXBPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 336.4, ALogP 1.76, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIKey: KNMOJBKUTVKLMX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 350.38, ALogP 1.88, HBA 7, HBD 2, PSA 120.25, QED 0.72
Compound (SMILES): CC1=C(CCN2CCOCC2)c2ccccc2/C1=C\c1cccc2ccccc12
InChIKey: XVYHROZUQPHJKX-DIBXZPPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 2 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 381.52, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-FIHPSEJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U-69593
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F
InChIKey: CCVDPDRPPMKLTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.28, ALogP 3.14, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Oc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: NZGQHKSLKRFZFL-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: A confirmatory biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to quantify activity of synthesized compounds that inhibit the ATPase activity of Tag (3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2102, AID2501, AID2615, AID2775, AID435001, AID449729]
Measurement: IC50  37700 nM (pChEMBL 4.423999786376953)
Descriptors: MW 202.21, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.79
Compound (SMILES): CCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CICCMHNIYTXWRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to GST-fused human carbonic anhydrase-2 expressed in Escherichia coli BL21 codon plus cells assessed as steady state dissociation constant by SPR method
Measurement: Kd = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 199.28, ALogP 1.29, HBA 2, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)cc1Cl)C3
InChIKey: HDEAPWLQMIYFKW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.26, ALogP 3.05, HBA 6, HBD 2, PSA 93.95, QED 0.72
Compound (SMILES): Cc1ccc(Oc2ccccc2)c(O)c1
InChIKey: HUPPMDCSGSHZHI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reaction buffer (50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 1 M potassium glutamate, 8 v/v % glycerol) containing 1.5 mM trans-2-butenoyl-CoA and 350 μM NADPH.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 200.24, ALogP 3.49, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1
InChIKey: ZVTLRRZWZYDDLD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reaction buffer (50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 1 M potassium glutamate, 8 v/v % glycerol) containing 1.5 mM trans-2-butenoyl-CoA and 350 μM NADPH.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 220.66, ALogP 3.84, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): Oc1ccccc1Oc1ccccc1
InChIKey: KDTZBYPBMTXCSO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reaction buffer (50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 1 M potassium glutamate, 8 v/v % glycerol) containing 1.5 mM trans-2-butenoyl-CoA and 350 μM NADPH.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIKey: VWCXFZYAOLHQOH-CBBWQLFWSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 557.63, ALogP -1.83, HBA 10, HBD 8, PSA 250.49, QED 0.09
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XZOSATCOBKLHCF-YPMSWROLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCN1CC[C@]24CCCC[C@H]2[C@H]1Cc1ccc(O)cc14)CC3
InChIKey: PNJOCKWLEAAKCR-QTIGFWLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 526.77, ALogP 6.3, HBA 4, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): c1cc2c(cc1OCCCCCCCCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NDMWWBDABLNMKI-YMWIEQFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 761.19, ALogP 11.98, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=C(CCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WFMQFEDXEBTDHZ-NTASORKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 817.21, ALogP 11.82, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1C
InChIKey: MEPWUVRGPZZAFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: NLGSHZDQUKRUEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(c4cccc5ccccc45)CC1CC3)CO2
InChIKey: ZIQRGFPFGAMDTI-HRTMPFAESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound against serotonin transport by HC5-5-HT transporter
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.52, ALogP 5.31, HBA 4, HBD 0, PSA 30.93, QED 0.58
Compound (SMILES): O=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AGFZKGRTVAVKSP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 481.41, ALogP 2.02, HBA 9, HBD 6, PSA 190.69, QED 0.16
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: TXVBBLNFLUZGIT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.25
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
InChIKey: CBUNQTSLJBKXPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of the Arg120Ala murine COX-2 mutant enzyme
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.32, ALogP 5.85, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): CN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: QMQMEAAIWVAXHW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against Androstenedione at 0.25 uM (Km=55 nM)
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 204.23, ALogP 0.74, HBA 3, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): CC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: MAUIJSRGENXQBY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against Androstenedione at 0.25 uM (Km=55 nM)
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 204.23, ALogP 0.57, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: OCMQSLHFQZYSMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: LILUJJCOIBEHSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1C
InChIKey: VYJSEMNZGPEKAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.45, ALogP 2.96, HBA 4, HBD 1, PSA 44.81, QED 0.92