lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BFFZKVHKVMBOKK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 281.27, ALogP 2.1, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): CCn1cnc2c(Nc3cccc(OC)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BSXHXBRBSQUJGH-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.48, ALogP 3.28, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): CC(C)(C)CN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: HAZPQUXRSMBWHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 272.35, ALogP 1.94, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: YKKYDLKWIDWCEH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.48, ALogP 2.8, HBA 4, HBD 2, PSA 88, QED 0.53
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MPJKWNUPXPRDHL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 388.47, ALogP 3.05, HBA 4, HBD 2, PSA 92.18, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SGNFTTRKPWKHRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.53, ALogP 5.74, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)CCCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C
InChIKey: GWSHLSXPHSDTOP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 489.58, ALogP 4.84, HBA 8, HBD 0, PSA 99.32, QED 0.19
Compound (SMILES): CC1=C2C=C(C(=O)O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3C(=O)N(C(C)C)C(C)C)C2C1
InChIKey: QSMQHWFDJPPRLO-SFUYFSFHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.66, ALogP 6.22, HBA 2, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OC(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: CNAGWDCLNROSMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2cccc(CCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: ZGQPKUCHZRPIDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C(CCCN1CCCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IJFWWOVMXWFJDI-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 567.57, ALogP 6.31, HBA 3, HBD 2, PSA 65.2, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C1CCCCC1
InChIKey: ODDKZVGUSWSOTF-ORAXJMLRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against Y2 receptor of rabbit kidney membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1700.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: DIEZBIJUFVEMMV-DEMLLOIYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against Y2 receptor of rabbit kidney membrane
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1674.93
Compound (SMILES): CCCc1c(OCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: FOMOCBCBTUUCOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YVXIYVAUZBEBGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCO
InChIKey: SRQSESHDJDXUDV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.61, ALogP 3.43, HBA 11, HBD 2, PSA 158.54, QED 0.27
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: KZOKREKJZZEWAD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 622.73, ALogP 2.33, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(Cc2ccc3c(c2)OCO3)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: AREIPMZPPUMZCQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 711.8, ALogP 4.52, HBA 13, HBD 2, PSA 177.16, QED 0.15
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1c(O)ccc2ccccc12
InChIKey: VESQEIGHVUNTRB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.45, ALogP 4.99, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): O=C(O)COc1ccccc1
InChIKey: LCPDWSOZIOUXRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 152.15, ALogP 1.15, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CCOCCn1cc(C(=O)CN2CCC(n3c(C)nc4cnccc43)CC2)c2c(Cl)cccc21
InChIKey: DMQDLJIUWGIRMN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.01, ALogP 4.9, HBA 7, HBD 0, PSA 65.18, QED 0.27
Compound (SMILES): Nc1nc(O)c2nnn(COCCCCCCP(=O)(O)O)c2n1
InChIKey: VRXRXKXHEUXMSI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.28, ALogP 0.22, HBA 9, HBD 4, PSA 169.5, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CNc2ccc3ccn(-c4cccc(C(=N)N)c4)c3c2)c1
InChIKey: GFYDZCWESBPIFI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: MJNVOCNEBUKIRT-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.56, ALogP 5.62, HBA 7, HBD 3, PSA 156.29, QED 0.17
Compound (SMILES): Cc1nc2cnccc2n1CCCCCC(=O)c1cn(C(=O)N(C)C)c2cccc(-c3ccc(F)cc3)c12
InChIKey: BEWNCONODDVMMY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 511.6, ALogP 6.47, HBA 6, HBD 0, PSA 73.02, QED 0.18
Compound (SMILES): Nc1nc(O)c2nn(COCCCCCP(=O)(O)O)nc2n1
InChIKey: VZELQIWMEQWCRH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.26, ALogP -0.17, HBA 9, HBD 4, PSA 169.5, QED 0.38
Compound (SMILES): CC(C)c1cc2c3cccc(C#N)c3nc-2c(O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: VYTPBOXYQSVOQS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.46, ALogP 4.11, HBA 6, HBD 2, PSA 108.01, QED 0.58
Compound (SMILES): CCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: OYAJBCNCCCHJQB-PTTLIBFYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 618.84, ALogP 6.82, HBA 6, HBD 1, PSA 70.83, QED 0.21
Compound (SMILES): CCn1nc(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ARFHIUFTOLCGFS-XXSKFNENSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 686.89, ALogP 6.47, HBA 7, HBD 1, PSA 95.74, QED 0.18
Compound (SMILES): CCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ZDKXQXAQSWXSLV-LOZBNSEJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 664.89, ALogP 5.96, HBA 7, HBD 1, PSA 95.74, QED 0.27
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NC(=O)c4cccc(C(=N)N)c4)cc32)cc1
InChIKey: KKHFYGCPCQZFRA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.45, ALogP 3.45, HBA 4, HBD 5, PSA 133.77, QED 0.26
Compound (SMILES): CN1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: HPSCLHCEPQQJNB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.69, ALogP 4.84, HBA 5, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): O=C(O)C1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: BDMKWKGKWYADLX-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 589.68, ALogP 5.39, HBA 5, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIKey: JPFKUHKRYXOWGK-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 467.34, ALogP 3.71, HBA 5, HBD 2, PSA 71.03, QED 0.65
Compound (SMILES): O=C(CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: WMJSQLHYOQNHIT-XMMISQBUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.54, ALogP 3.19, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIKey: IEKOIEWKNPBVLW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 531.59, ALogP 6.31, HBA 6, HBD 0, PSA 73.02, QED 0.24
Compound (SMILES): Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)O)cc1C2
InChIKey: FJDZVZSBZSMBTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against COX-1 from ram seminal vesicles
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 269.3, ALogP 3.27, HBA 3, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: RQOWCCUGHKUORP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 451.53, ALogP 4.81, HBA 6, HBD 0, PSA 73.02, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIKey: JLSSMOBEJBGIRR-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.45, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)OC2CCCCC2)nc1C(=O)O
InChIKey: PYCASCCEVIFVMW-VWNXMTODSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 539.63, ALogP 5.47, HBA 8, HBD 2, PSA 132.89, QED 0.32
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(CCCN)CC2)CC1
InChIKey: DMUBQZCKFYYDBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 438.02, ALogP 2.19, HBA 6, HBD 3, PSA 96.85, QED 0.54
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(=O)C(C)C)nn2-c2ccc(OC)cc2)cc1
InChIKey: FUXVQILQPYRMIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 431.54, ALogP 4.72, HBA 5, HBD 1, PSA 67.59, QED 0.35
Compound (SMILES): CN1CCCN(c2ccccc2-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: GBXQTAMUKOSFPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 574.51, ALogP 6.7, HBA 5, HBD 2, PSA 77.57, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCCNCC3)c2)cc1
InChIKey: XMZTYRACSCRGKC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 560.49, ALogP 6.36, HBA 5, HBD 3, PSA 86.36, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCCNCC2)cc1
InChIKey: QAOJXMKGOCECEF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 560.49, ALogP 6.36, HBA 5, HBD 3, PSA 86.36, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIKey: PIOOGZRVKAYOEW-INIZCTEOSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.49, ALogP 3.7, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): CCCCCC[S+]([O-])CC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: DXUUKSQGPDLBMH-ALCCZGGFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.56, ALogP 4.31, HBA 3, HBD 1, PSA 69.59, QED 0.3
Compound (SMILES): Cc1cccc2c1C(CN(C)C)CN2c1ccc(F)cc1
InChIKey: FOPDUCMTADSUBN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 284.38, ALogP 3.93, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CN1CCc2cccc3c2C(CN3)C1
InChIKey: JJELBIARFJVXTD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 188.27, ALogP 1.68, HBA 2, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KWLKTEPEDKFNSG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 731.85, ALogP 5, HBA 13, HBD 2, PSA 186.39, QED 0.13
Compound (SMILES): O=C(O)c1ccccc1-c1cccc(C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c1O
InChIKey: YXLCZJBHYSUHHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 469.49, ALogP 5.21, HBA 5, HBD 5, PSA 127.09, QED 0.24
Compound (SMILES): CCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: BRNHZIHRHWDZMX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.27, ALogP 0.92, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)[nH]1
InChIKey: IZTNRCCEULIKNC-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 550.7, ALogP 5.11, HBA 4, HBD 5, PSA 143.21, QED 0.24
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1cccc(Cl)c1O
InChIKey: LDRFMYPQOTVZTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.83, ALogP 4.49, HBA 4, HBD 4, PSA 89.79, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CCCc2ccc(O)c(O)c2)cc1)c1ccccc1O
InChIKey: PCPZUSKKNDTJKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.41, ALogP 4.23, HBA 4, HBD 4, PSA 89.79, QED 0.49
Compound (SMILES): COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIKey: NCLVLZIXBDQXSP-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 449.35, ALogP 3.57, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): COc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIKey: VQFIJOMUUDIPOY-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.35, ALogP 3.86, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampal membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCCNc1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: PCNPXYIXDXEXKI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 434.34, ALogP 3.37, HBA 7, HBD 1, PSA 73.97, QED 0.6
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C#N)c23)cc1
InChIKey: XUWRMPXJGPIVPY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 462.51, ALogP 4.38, HBA 7, HBD 0, PSA 96.81, QED 0.37
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccco1
InChIKey: YJSIAPOCAPLBIW-DJNXLDHESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 412.44, ALogP 2.05, HBA 5, HBD 2, PSA 116.92, QED 0.65
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: GUNQROGTUYRSGK-LYKKTTPLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.41, ALogP 1.16, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CN)Cc1ccccc1
InChIKey: CLMAOBLWXNBDMB-LXNYBZNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in rat pancreas membranes at a KD concentration of 4.4 nM
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1246.45
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: BOUNVWLOOBFRKP-XLTVJXRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 596.68, ALogP 3.96, HBA 7, HBD 4, PSA 146.6, QED 0.15
Compound (SMILES): CCCCCCNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: QGNSGOBIJYABKE-PMCHYTPCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 562.67, ALogP 3.9, HBA 7, HBD 4, PSA 146.6, QED 0.19
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: DYAAPRUNBKMNMF-SHTZXODSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 376.47, ALogP 3.14, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OHHPTLSPJDPKPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 491.38, ALogP 6.02, HBA 4, HBD 3, PSA 97.11, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(=O)c3ccccc3)cc2-c2ccc(C)cc2)cc1
InChIKey: QUQGRRKQWCNRLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.5, ALogP 4.74, HBA 5, HBD 1, PSA 67.59, QED 0.28
Compound (SMILES): CCC(=O)N(O)CC#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: RKRQDQOBOLUBQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.46, ALogP 3.84, HBA 5, HBD 1, PSA 67.59, QED 0.41
Compound (SMILES): CC(=O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)C1CCC1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
InChIKey: PEOLFRGMBDOWAZ-YMKMWMAPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration was measured towards partially purified FPTase enzyme from rat brain using a scintillation proximity assay method in vitro
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.68, ALogP 5.5, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNCTYOZUGJEKBK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 487.39, ALogP 4.97, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccn2)nc1C(=O)O
InChIKey: RHFGRSNVCQCNLO-LEWJYISDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.6, ALogP 4.2, HBA 7, HBD 4, PSA 151.38, QED 0.24
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCC(=O)O)c(Cl)c1Cl
InChIKey: BODOXPRBLCFXNR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.38, ALogP 5.57, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): NCCc1ccccc1O
InChIKey: FMEVAQARAVDUNY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(OCCCCC#Cc3cccnc3)cc1)c1ccc(F)cc21
InChIKey: JVPRGMUQAFLVBU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.61, ALogP 6.72, HBA 4, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): CN(C)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IXIGSFVEWZYVDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 505.41, ALogP 6.63, HBA 4, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): CCC(COC)Nc1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: WQVHJSIPZNIRQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.39, ALogP 4.15, HBA 7, HBD 1, PSA 73.97, QED 0.57
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
InChIKey: GLRQVFXONJDZOI-HSZRJFAPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 489.5, ALogP 6.36, HBA 3, HBD 4, PSA 89.58, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VFJFHKSDNUMTES-HXUWFJFHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.94, HBA 2, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3sccc3S(=O)(=O)N2C)s1
InChIKey: OBRXEHBNQXENBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production (''++'' indicates 80-90% inhibition)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.44, ALogP 2.01, HBA 7, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CCN(CC)CC#CCN1C(=O)c2ccccc2C1=O
InChIKey: DEWGBLHKQDVWLX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 270.33, ALogP 1.63, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CCN(CC)CC#CCN1C(=O)NC2(CCc3ccccc32)C1=O
InChIKey: NODORPYRBFFQQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.41, ALogP 1.73, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1O)c1ccccc1-c1ccccc1
InChIKey: VEPHBJSUUHDIPP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 468.58, ALogP 6.36, HBA 4, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1C
InChIKey: ZWJUOYUYIQDUSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 411.4, ALogP 3.67, HBA 6, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): CN1CCC(=C2c3cc(SC(F)(F)F)ccc3CCn3cccc32)CC1
InChIKey: FIYYHZQEJYUHEB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.46, ALogP 5.18, HBA 3, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): N#CCCCOc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: YCGRFFPPEOAEAU-XFXZXTDPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.26, ALogP 1.92, HBA 5, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: HXYQWQGJGTWNOO-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.59, ALogP 5.05, HBA 4, HBD 1, PSA 91.75, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: WMTSEKHBXFDPLG-KJVBWLMSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 876.95, ALogP -0.06, HBA 10, HBD 9, PSA 304.76, QED 0.14
Compound (SMILES): COCCN(Cc1ccccc1)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: HITUQNYGKJXOJD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.46, ALogP 4.97, HBA 7, HBD 0, PSA 65.18, QED 0.33
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: JXZLHWXGEORAOB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 642.76, ALogP 4.15, HBA 11, HBD 2, PSA 171.59, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: ASUNSLBCCFVKJD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 696.83, ALogP 5.25, HBA 12, HBD 2, PSA 171.59, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YIAMEKMEHNLSQG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 666.82, ALogP 5.92, HBA 9, HBD 2, PSA 145.81, QED 0.17
Compound (SMILES): COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1O
InChIKey: GANLYZUTVYDAQW-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 467.34, ALogP 3.71, HBA 5, HBD 2, PSA 71.03, QED 0.65
Compound (SMILES): CCn1nc(Cc2ccc(OC3CC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: JLVJXUOOJFCQIH-GCFSYYHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 602.8, ALogP 6.18, HBA 6, HBD 1, PSA 70.83, QED 0.27
Compound (SMILES): CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: UIXOOGQAQVUYHU-FWWQNHDYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 658.9, ALogP 7.74, HBA 6, HBD 1, PSA 70.83, QED 0.18
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(O)n2-c1ccc(C(C)C)cc1Br
InChIKey: DHRSYIIERWAJPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.39, ALogP 5.34, HBA 6, HBD 1, PSA 67.07, QED 0.53
Compound (SMILES): COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIKey: CMKFMAOMSNBJHX-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 463.37, ALogP 3.87, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCO
InChIKey: FPZOGKSKYWZFIO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 575.65, ALogP 4.21, HBA 10, HBD 2, PSA 145.65, QED 0.28
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(Cl)c1OC
InChIKey: JGQKBQNMKHVABS-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.27, ALogP 3.22, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)nc1C
InChIKey: XPWQGCWQXJFTKO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 394.52, ALogP 3.37, HBA 7, HBD 0, PSA 68.84, QED 0.64
Compound (SMILES): O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCCC2)c(C(F)(F)F)c1
InChIKey: GVXLMTNNCFPRBM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.64, ALogP 5.69, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1
InChIKey: QMFFLCVFHSNHOX-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.3, ALogP 4.24, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CCCCCC(=O)NCC(=O)C(CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: TWDXDBXTMJQLRD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.65, ALogP 3.43, HBA 7, HBD 4, PSA 163.67, QED 0.2
Compound (SMILES): O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIKey: LIJZWEBJPLIHNV-DNKZHYAASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 618.73, ALogP 5.69, HBA 6, HBD 1, PSA 102.01, QED 0.18
Compound (SMILES): O=C(CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: WDLWGUAARSAWBF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 562.67, ALogP 4.85, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: FPFNLDJLMDWQNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor by [3H]spiperone displacement.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 404.49, ALogP 3.88, HBA 3, HBD 1, PSA 40.51, QED 0.7
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC(O)CN1CCC(CN2CCC(N)CC2)CC1
InChIKey: OBUSLIOIEHVVHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.02, ALogP 1.16, HBA 7, HBD 4, PSA 117.08, QED 0.44