lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin (GST-3Fn8-11) binding to recombinant soluble mini integrin alpha5-beta1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillation counting
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR by liquid scintillation counting
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of HUVEC adhesion to fibrinogen-coated plates
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of HUVEC adhesion to fibrinogen-coated plates
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at GP2b/3a receptor (unknown origin) assessed as inhibition of interaction with fibrinogen after 2 hrs by ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)s2)n2nccc2N1
InChIKey: HUWWUABLXJGVCC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.96, ALogP 4.37, HBA 6, HBD 1, PSA 53.4, QED 0.63
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(Cl)c2Cl)n2nccc2N1
InChIKey: FLNCEWAOBJCYIB-HSZRJFAPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.38, ALogP 4.97, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: QAYJFCBUVMMOKG-HSZRJFAPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.38, ALogP 4.97, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(NCc3cc(F)cc(F)c3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: WDHMIVYBPPHCDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 454.44, ALogP 3.48, HBA 8, HBD 3, PSA 115.8, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(F)cc3F)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XDLVCBLTMLRXEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 454.44, ALogP 3.48, HBA 8, HBD 3, PSA 115.8, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(NCc3ccco3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: KQLMFPACBDBFHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.42, ALogP 2.79, HBA 9, HBD 3, PSA 128.94, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4
InChIKey: LMZHAKUXAHOCST-VNTMZGSJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.39, ALogP 1.89, HBA 7, HBD 0, PSA 74.3, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)n3)CC1)C(=O)C2
InChIKey: WGMWRAJLSXVDFJ-AUUYWEPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.51, ALogP 2.95, HBA 5, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(Br)cn3)CC1)C(=O)C2
InChIKey: HDHBQDVZDDUKHF-AUUYWEPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.41, ALogP 2.69, HBA 5, HBD 0, PSA 70.58, QED 0.7
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccccn3)CC1)C(=O)C2
InChIKey: PLCIJTPCTXSHBI-DNVCBOLYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.51, ALogP 1.93, HBA 5, HBD 0, PSA 70.58, QED 0.8
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)nc1
InChIKey: PQZARRWRPXKNAY-DYESRHJHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 419.55, ALogP 2.13, HBA 6, HBD 0, PSA 87.65, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)nc1
InChIKey: RWZOHCALMJNBMW-OXQOHEQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 391.54, ALogP 2.24, HBA 5, HBD 0, PSA 70.58, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIKey: BKWWNLJWEVOUOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-PDZHLSQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-DQZOQLMQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 4492 nM (pChEMBL 5.349999904632568)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccccc3)cc12
InChIKey: ZCUSNQPYUNLATP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): CC(C)c1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: WRNABWDSOXBGBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 534.29, ALogP 8.08, HBA 5, HBD 0, PSA 56.74, QED 0.27
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PRFQYDZLFSZSHV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 427.34, ALogP 6.5, HBA 5, HBD 0, PSA 56.74, QED 0.37
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: OISXCSVVXWTAMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 441.36, ALogP 6.76, HBA 5, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIKey: SIDSHKNRFKURGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 471.79, ALogP 6.61, HBA 5, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccccn3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: QHCQFAHHDCSCLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 514.44, ALogP 4.97, HBA 7, HBD 2, PSA 101.15, QED 0.36
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4n3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: LCRCEEDFIKPZGH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 564.5, ALogP 6.12, HBA 7, HBD 2, PSA 101.15, QED 0.25
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3nc[nH]n3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: KLRKHLRICGBKLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.4, ALogP 3.69, HBA 8, HBD 3, PSA 129.83, QED 0.35
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JRVIABLHHDFKSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 582.34, ALogP 6.88, HBA 6, HBD 2, PSA 88.26, QED 0.25
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2sc3ccccc3c2C)n2nccc2N1
InChIKey: DOGXONTVTLEJHS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.6, ALogP 5.18, HBA 6, HBD 1, PSA 53.4, QED 0.43
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cc3ccccc3o2)n2nccc2N1
InChIKey: QTTAJCFKDPYBTK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.51, ALogP 4.41, HBA 6, HBD 1, PSA 66.54, QED 0.49
Compound (SMILES): C[C@@H](N)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)[C@@H](C)N
InChIKey: CXFKWMQQNSTRAS-WGELTRNKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 over expressed in HEK293 cells assessed as increase in intracellular calcium level by measuring efficacy by Fluo4-AM based assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.76, ALogP 6.42, HBA 4, HBD 4, PSA 92.5, QED 0.11
Compound (SMILES): C[C@@H](N)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)N
InChIKey: SUOKTYFGZNMWLR-XAZDILKDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin) expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux by fluorescence dye based assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.85, ALogP 7.77, HBA 4, HBD 4, PSA 92.5, QED 0.09
Compound (SMILES): CC(=O)N[C@H](C)[C@H](C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O
InChIKey: YCZUQDXIWXWSSQ-JXNDVWHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 over expressed in HEK293 cells assessed as increase in intracellular calcium level by measuring efficacy by Fluo4-AM based assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 640.91, ALogP 7.92, HBA 6, HBD 2, PSA 110.8, QED 0.06
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: GNURRCJPQXKFTN-HNRBIFIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR (unknown origin)
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 568.81, ALogP 6.63, HBA 4, HBD 2, PSA 56.84, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1
InChIKey: XLNMHVBRWVMJDC-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.62, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccc(F)cc3)cc2)C[C@H](C)N1
InChIKey: JAZXUPQDNGHUCB-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 475.61, ALogP 4.71, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccncc2)c1=O.Cl
InChIKey: CGPDDBVQKRLDKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2cccnc2)c1=O.Cl
InChIKey: VKQVTDFFIZYXPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccn2)c1=O.Cl
InChIKey: IEFGJPQIXIAFPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)NC(=O)NC1=O
InChIKey: YQFDHOVFVOTRLH-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.47, ALogP 1.5, HBA 7, HBD 3, PSA 127.12, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(CCNC1=O)C2
InChIKey: NBAQFYQQNMLQDY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.5, ALogP 2.43, HBA 6, HBD 2, PSA 98.02, QED 0.5
Compound (SMILES): COc1cc(Nc2nc(NCc3nc4ccccc4[nH]3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: YAHDMQIBYYGVOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.48, ALogP 3.08, HBA 9, HBD 4, PSA 144.48, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: ZIAAOWBXSQBCFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.54, ALogP 1.85, HBA 10, HBD 4, PSA 175.96, QED 0.27
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: AVBQIXRIBVZIBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.55, ALogP 2.6, HBA 10, HBD 3, PSA 149.94, QED 0.32
Compound (SMILES): COC(=O)c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HWKDAXVZOSNIPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 476.49, ALogP 2.99, HBA 10, HBD 3, PSA 142.1, QED 0.31
Compound (SMILES): NCCC[C@@](N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc([N+](=O)[O-])cn3)CC1)C(=O)C2
InChIKey: XKAFWULZDRLRKV-AUUYWEPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 1.84, HBA 7, HBD 0, PSA 113.72, QED 0.53
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C#N)cn3)CC1)C(=O)C2
InChIKey: KGOUMVFYXYCYPF-OXQOHEQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 402.52, ALogP 1.8, HBA 6, HBD 0, PSA 94.37, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3[N+](=O)[O-])CC1)C(=O)C2
InChIKey: GVEXYBNCWXCTLK-BFUOFWGJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 490.5, ALogP 2.86, HBA 7, HBD 0, PSA 113.72, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3F)CC1)C(=O)C2
InChIKey: ZSBAUNAHYMLNTH-BFUOFWGJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.5, ALogP 3.09, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Nc1n[nH]c2cc(-c3ccccc3)ccc12
InChIKey: JVRYRQAVZOZLTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 145300 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): Nc1n[nH]c2ccc(-c3cc[nH]n3)cc12
InChIKey: IGZUVSXJCYZCJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 199.22, ALogP 1.54, HBA 3, HBD 3, PSA 83.38, QED 0.56
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccncc3)cc12
InChIKey: UTMCUTMEDJDDJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]nc(N)c2c1
InChIKey: VNVOFPOBSPJSAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 228.25, ALogP 2.42, HBA 4, HBD 2, PSA 80.73, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2ccc3[nH]nc(N)c3c2)s1
InChIKey: BLSFBFJSSNCFOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 244.32, ALogP 2.89, HBA 4, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12
InChIKey: XKAXPZKYFSNGLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): Nc1n[nH]c2ccc(-c3cccc(Cl)c3)cc12
InChIKey: JNMNZGXGVBHQTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): Nc1n[nH]c2ccc(-c3cccc(Cl)n3)cc12
InChIKey: AKDXHLKQWLSKFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIKey: IKZPJQDTXSTDNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 485.81, ALogP 6.87, HBA 5, HBD 0, PSA 56.74, QED 0.32
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: KFJLPMOFICMCAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.88, ALogP 7.88, HBA 5, HBD 0, PSA 43.6, QED 0.29
Compound (SMILES): CCCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PNJXHSMBSQOTAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.9, ALogP 8.27, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CC(C)(C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C2CC2)s1
InChIKey: XJSXNMALSIWDDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.89, ALogP 8.19, HBA 5, HBD 0, PSA 43.6, QED 0.28
Compound (SMILES): COc1ccc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1OC
InChIKey: DUUFBBCUYUGAGL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 573.5, ALogP 5.59, HBA 8, HBD 2, PSA 106.72, QED 0.27
Compound (SMILES): NC(=O)Cc1ccc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1
InChIKey: VERLAOOJIQFLMM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 570.5, ALogP 4.6, HBA 7, HBD 3, PSA 131.35, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(Cl)cc3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: CSOGHQWVYFPNHC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.89, ALogP 6.22, HBA 6, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): COc1ccc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1
InChIKey: ZMTXJXXFTLOROB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 543.48, ALogP 5.58, HBA 7, HBD 2, PSA 97.49, QED 0.3
Compound (SMILES): COc1ccc2c(c1)SCc1cnc(-c3ccccc3)nc1-2
InChIKey: OKMYPKRTNJXZFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.39, ALogP 4.42, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: QFTXEYWITUUVIK-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 312.15, ALogP 3.96, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cc(C)ccc1O
InChIKey: RPACYQJFRIQCCO-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 291.73, ALogP 3.61, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Oc1ccccc1Cn1cc(Cc2ccccc2)nn1
InChIKey: KUWPZGSOUABMGY-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 265.32, ALogP 2.62, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccccc1O
InChIKey: DHARHZPJWBSJCZ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 263.68, ALogP 3, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)nnn2C(=O)c1ccccc1O
InChIKey: ZPGKGVJDISECNN-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 253.26, ALogP 2.13, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): Oc1ccc(Cl)cc1-n1cc(Cc2ccccc2)nn1
InChIKey: UVAQADWLEPRBOF-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 285.73, ALogP 3.22, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2)n2nccc2N1
InChIKey: YXWDXLNKFFBVAP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 451.93, ALogP 4.31, HBA 5, HBD 1, PSA 53.4, QED 0.64
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)cc2)n2nccc2N1
InChIKey: QUISXKDIKMCVLP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 451.93, ALogP 4.31, HBA 5, HBD 1, PSA 53.4, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)C[C@H](C)N1
InChIKey: UESOQBDSGGTPAT-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.61, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)C[C@H](C)N1
InChIKey: MAAFRGFJCFJJAS-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.06, ALogP 5.39, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)CSc3ccccc3)cc2)C[C@H](C)N1
InChIKey: UUZOSOMEKJFJPJ-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 473.69, ALogP 5.29, HBA 4, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)CS(=O)(=O)c3ccccc3)cc2)C[C@H](C)N1
InChIKey: OQGNJLWZKFTRPB-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.68, ALogP 3.97, HBA 5, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): CC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: JRBPFIYRAOCGAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.37, ALogP 1.08, HBA 7, HBD 1, PSA 94.16, QED 0.6
Compound (SMILES): Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)[nH]1
InChIKey: SOHDIYAJIQVATR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 1.02, HBA 5, HBD 2, PSA 87.95, QED 0.58
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: QUMHJHHGEFMRTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.36, ALogP 0.49, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: XTUSDSICDXFRIG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 0.88, HBA 7, HBD 2, PSA 97.32, QED 0.56
Compound (SMILES): C=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ZLQOFPCKCSYVKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 1.68, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): O=C1CC2(Cc3ccc(NC(=O)Cn4c(=O)n(-c5ccccn5)c5ccccc54)cc3C2)C(=O)N1
InChIKey: UHCWYPKKIDOAEC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 467.49, ALogP 1.96, HBA 7, HBD 2, PSA 115.09, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(CCCNC1=O)C2
InChIKey: VWZIOWLDVZYZAC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.53, ALogP 2.82, HBA 6, HBD 2, PSA 98.02, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)N=C(c2ccccc2)NC1=O
InChIKey: QMSWPVCQRDSDCZ-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 528.57, ALogP 3.24, HBA 7, HBD 2, PSA 110.38, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XLQAOMGZOHXTTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.47, ALogP 2.9, HBA 9, HBD 4, PSA 153.1, QED 0.29
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(C(N)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: FOOUPIPJXNYTGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.48, ALogP 2.3, HBA 9, HBD 4, PSA 158.89, QED 0.3
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CO)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: MQPRYPLDZSYDOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.48, ALogP 2.69, HBA 9, HBD 4, PSA 136.03, QED 0.31