lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cc1cnccn1)c1ccccc1
InChIKey: SCNLJQQVOVIBKB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 548.61, ALogP 5.53, HBA 5, HBD 2, PSA 75.08, QED 0.3
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: PRHPTOABMFCCAL-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: OQCIAVOJSLDHHC-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.52, ALogP 2.68, HBA 7, HBD 3, PSA 101.98, QED 0.38
Compound (SMILES): O=c1[nH]c2cc(CNC3CC3)ccc2n2cccc12
InChIKey: PZMMEFILQJSARI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 253.3, ALogP 2.03, HBA 3, HBD 2, PSA 49.3, QED 0.75
Compound (SMILES): O=c1[nH]c2cc(CNCc3ccccc3)ccc2n2cccc12
InChIKey: DDSZVIITYZXMIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 303.36, ALogP 3.07, HBA 3, HBD 2, PSA 49.3, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: BZYJSBNLEZUCFB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 340.31, ALogP 2.32, HBA 5, HBD 1, PSA 79.2, QED 0.87
Compound (SMILES): Cc1nc(NC2CCCCC2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1
InChIKey: VFFHCGPPCOGILD-AVRWGWEMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.94, ALogP 7.77, HBA 4, HBD 2, PSA 49.84, QED 0.31
Compound (SMILES): Cc1nc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)cc(N(C)C)n1
InChIKey: QGKKHCKOVYCYQP-YCRPNKLZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.85, ALogP 6.09, HBA 4, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: BETOWLYEFWQDAS-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.56, ALogP 1.38, HBA 8, HBD 3, PSA 158.6, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ncc[nH]1
InChIKey: PCLLBFUYVTXKME-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 522.58, ALogP 5.27, HBA 4, HBD 3, PSA 77.98, QED 0.31
Compound (SMILES): O=C1CCC(=O)N1CCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: QBGLVEXGOZXCRT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.29, ALogP 1.56, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: XVCZEEJHXIXSLJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.33, ALogP 2.19, HBA 4, HBD 2, PSA 70.92, QED 0.9
Compound (SMILES): CSc1nc(NC2CCCCC2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1
InChIKey: LHWGWNDZYGNBHL-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.01, ALogP 8.19, HBA 5, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): O=c1c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1CC1CCCCC1
InChIKey: NBVSDYOHEQKHOM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.57, ALogP 3.92, HBA 7, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CCc1nc2cccc(Nc3cccc(C(=O)O)c3)c2o1
InChIKey: NIJIXTNBQUWRSU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 536.42, ALogP 8.14, HBA 6, HBD 2, PSA 101.39, QED 0.21
Compound (SMILES): NC(=O)c1sc(-c2cnn3ccccc23)cc1OCc1ccccc1C(F)(F)F
InChIKey: PAUHHPAGKWCLHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.41, ALogP 4.76, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N[C@@H](CO)c1ccccc1
InChIKey: SABBBCPABFDZNM-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.54, ALogP 4.49, HBA 4, HBD 3, PSA 69.53, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3O)nc2-c2ccc(F)cc2)cc1
InChIKey: IIFVISRCWJATKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.49, ALogP 4.65, HBA 5, HBD 1, PSA 80.15, QED 0.49
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: UKXRVRRXPZHJDO-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.45, ALogP 2.87, HBA 7, HBD 3, PSA 122.53, QED 0.4
Compound (SMILES): CN1CC[C@H](N(Cc2ccccn2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DSQRFKXGBMHWQO-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.83, ALogP 3.32, HBA 4, HBD 0, PSA 43.16, QED 0.86
Compound (SMILES): C[C@H](Nc1cc(N2CCCCC2)nc(C(F)(F)F)n1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: SWHHIIKNUWGCAU-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 567.88, ALogP 7.73, HBA 4, HBD 1, PSA 41.05, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
InChIKey: MSIKIHIZSXJBEF-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 582.7, ALogP 4.36, HBA 7, HBD 2, PSA 138.37, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: RNKZJOXTDBQPFO-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 595.7, ALogP 2.92, HBA 8, HBD 3, PSA 150.4, QED 0.31
Compound (SMILES): CC(C)Cn1c(=O)c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc21
InChIKey: ZVNZGJWVJFOWNR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 410.49, ALogP 4.09, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl
InChIKey: IJPYPJLGUTXXRY-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 427.91, ALogP 4.45, HBA 6, HBD 2, PSA 89.85, QED 0.48
Compound (SMILES): COCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HHPQPMZEABBAEF-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.34, ALogP 4.59, HBA 4, HBD 0, PSA 39.5, QED 0.68
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
InChIKey: AGHTYLMQJBOVQI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorimetry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 321.32, ALogP 2.05, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: UKCKBFFQALLERC-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 567.64, ALogP 1.97, HBA 8, HBD 3, PSA 152.61, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3nc(NCC4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1
InChIKey: IZULAWQINDWBJJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.58, ALogP 4.28, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CC(N)=O)C2)cc1Cl
InChIKey: ULUDAFJWDUXIQI-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.31, ALogP 3.43, HBA 4, HBD 1, PSA 73.36, QED 0.8
Compound (SMILES): Cc1nc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)cc(N2CCCCC2)n1
InChIKey: QJXBLXXUHUHCPI-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.91, ALogP 7.02, HBA 4, HBD 1, PSA 41.05, QED 0.37
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: WNSYCMPKITTXAY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorimetry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.32, ALogP 1.75, HBA 4, HBD 4, PSA 86.63, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: DBYKGCFFWFBPKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.42, ALogP 4.62, HBA 5, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(Nc3ccc(F)cc3)n2)cc1
InChIKey: DWMAISJTXXFAIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 65800 nM (pChEMBL 4.182000160217285)
Descriptors: MW 411.38, ALogP 4.45, HBA 5, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): CCCOCCn1c(=O)c(NCC2CCOCC2)nc2ccc(-c3ccncc3)nc21
InChIKey: WFHWZZABOMLYBG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.52, ALogP 3.12, HBA 8, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC2CC2)cc1Cl
InChIKey: AQPXGMDXSUVRHV-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.99, ALogP 5.21, HBA 6, HBD 2, PSA 81.65, QED 0.37
Compound (SMILES): CCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: HSJPGNLMRGVGIN-HRAATJIYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 473.85, ALogP 6.54, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N(C)C)nc2ccc(-c3ccc(OC)nc3)nc21
InChIKey: FEJHHCQVEXFDPS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 440.5, ALogP 1.79, HBA 9, HBD 1, PSA 111.47, QED 0.48
Compound (SMILES): CN(c1ncccn1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: HEFAAVYYGFTJLY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 416.5, ALogP 4.12, HBA 6, HBD 0, PSA 50.08, QED 0.49
Compound (SMILES): CN(c1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: GWLKWIJXTVRQMT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.53, ALogP 5.33, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCOCC1
InChIKey: YVRHJTQNEKCASM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 14490 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.88, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC1
InChIKey: MWSBFFPFKHXJJA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.92, ALogP 2.21, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CC1
InChIKey: IXYFFDOQXAJJKS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 543.62, ALogP 4, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CCCOC(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: LOOUQLHBVLJNSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 333.48, ALogP 3.79, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): CCCCCN1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: CLZIVSVDBVEUFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.52, ALogP 4.43, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIKey: SFTDLGJIDMULGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 58400 nM (pChEMBL 4.234000205993652)
Descriptors: MW 399.44, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIKey: PQZZKQYERRCWBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.56, ALogP 3.32, HBA 6, HBD 4, PSA 119.58, QED 0.28
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIKey: BOWMTWSMHYUISC-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 508.64, ALogP 1.91, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCF)cc31)N(C)S(=O)(=O)CC2
InChIKey: MRGNUQIOLFDABG-XUZZJYLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 516.64, ALogP 2.24, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc3c(c2)Nc2cc(OCc4ccncc4)c(OC)cc2NC3=O)c1
InChIKey: HUTXMUWRALKNOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 453.5, ALogP 5.65, HBA 6, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CCc1cc2c(cc1OC1CCOC1)Cc1c(-c3cccnc3)n[nH]c1-2
InChIKey: VSPPNECXPLDRSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.42, ALogP 3.77, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c2ncccc12
InChIKey: DYDCDWVYRSJCRI-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): COc1cc(-c2cc3c(cc2C)C(=O)Nc2cc(CC(=O)Nc4ccc(N5CCOCC5)cc4)ccc2N3)ccc1[N+](=O)[O-]
InChIKey: UOXGORCNPCKCAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 593.64, ALogP 5.91, HBA 8, HBD 3, PSA 135.07, QED 0.18
Compound (SMILES): COc1cc(/C=C/c2n[nH]c3c2Cc2ccccc2-3)ccc1O
InChIKey: BCWZYGBFCIHXQS-SOFGYWHQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.35, ALogP 3.87, HBA 3, HBD 2, PSA 58.14, QED 0.6
Compound (SMILES): CN(C)CCOc1cc2nc(N3CCN(C4=CC(=O)C5C=CC=CC5C4=O)CC3)nc(N)c2cc1OCCN(C)C
InChIKey: KUWINLNPZYKQDK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based non competitive inhibition type assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 561.69, ALogP 1.61, HBA 11, HBD 1, PSA 117.36, QED 0.46
Compound (SMILES): O=c1[nH]cnc2scc(-c3cccs3)c12
InChIKey: LFUBTAOTPHKKOS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.31, ALogP 2.71, HBA 4, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cccc(NC(=O)Nc6ccc(C(F)(F)F)cc6F)c5)c4c3)c2)CC1
InChIKey: RMAFISCVTHTKEH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 616.62, ALogP 7.09, HBA 4, HBD 3, PSA 93.36, QED 0.18
Compound (SMILES): O=c1[nH]c2cnc(Cl)cc2cc1-c1cccc(Cl)c1
InChIKey: GPQMWHWTSITWGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.14, ALogP 3.9, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccc(C(=O)O)c4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: KIIUTGRDGOYVOP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 540.58, ALogP 8.03, HBA 4, HBD 4, PSA 116.34, QED 0.16
Compound (SMILES): O=C(O)CCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: ORMJCVSGTNQSMG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 568.63, ALogP 8.35, HBA 4, HBD 4, PSA 116.34, QED 0.14
Compound (SMILES): O=C(O)C(=O)N(c1cc(Cl)ccc1C(=O)O)c1cccc2ccc(O)cc12
InChIKey: CGPOFRJZJYEGBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.76, ALogP 3.65, HBA 4, HBD 3, PSA 115.14, QED 0.59
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: GRAXGOIVWFEVIX-CPRJBALCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 733.73, ALogP 2.75, HBA 9, HBD 6, PSA 262.65, QED 0.05
Compound (SMILES): Oc1ccc(C/N=N/c2ccc3nnc(C(F)(F)F)n3n2)c(O)c1
InChIKey: RQYJBNDSCYXUIJ-ISLYRVAYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.25, ALogP 2.84, HBA 8, HBD 2, PSA 108.26, QED 0.71
Compound (SMILES): O=C(O)C(=O)N(c1ccc2c(c1)OCCO2)c1ccccc1C(=O)O
InChIKey: TYKLPDNLAVTSTM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 343.29, ALogP 1.91, HBA 5, HBD 2, PSA 113.37, QED 0.82
Compound (SMILES): COC(=O)c1c(O)cccc1OCCn1ccc2ccc(-c3cc(C(=O)O)no3)cc21
InChIKey: UDOBPBLYYZTRPA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.39, ALogP 3.57, HBA 8, HBD 2, PSA 124.02, QED 0.43
Compound (SMILES): COC(=O)c1c(O)cccc1OC[C@H]1C[C@H]1c1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: XSCGTWVGLHSJGP-CABCVRRESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.39, ALogP 3.71, HBA 7, HBD 2, PSA 119.09, QED 0.57
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc13)N(C)S(=O)(=O)CC2
InChIKey: JBSIWTPPHNMPRR-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.65, ALogP 3.23, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CNC[C@@H]32)c1
InChIKey: LAXUUXLIBVHUAY-ZSHCYNCHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.4, ALogP 2.43, HBA 5, HBD 1, PSA 59.39, QED 0.82
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(Cl)c2)C[C@H]2[C@@H]3CNC[C@@H]32)c1
InChIKey: HTUXUNBQNWREPD-WDNDVIMCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.84, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C=C2CCN(Cc3cccc4c3OCO4)CC2)cc1)c1ccc(Br)cc1
InChIKey: XGBMBQJQJDEFOO-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 533.47, ALogP 6.35, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2cccc(-c3cc(C(=O)O)no3)c2)CC1
InChIKey: FATSGQVIUZEAJH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.37, ALogP 2.24, HBA 5, HBD 2, PSA 112.74, QED 0.87
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Br)cc1
InChIKey: XYYXDXYGBFWDKY-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 1951 nM (pChEMBL 5.710000038146973)
Descriptors: MW 536.47, ALogP 4.99, HBA 5, HBD 1, PSA 54.04, QED 0.46
Compound (SMILES): CC1CN(Cc2ccc3c(c2)OCO3)CCN1Cc1ccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1
InChIKey: KYIFZXJUWBRQGE-LBAQZLPGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 550.5, ALogP 5.38, HBA 5, HBD 1, PSA 54.04, QED 0.43
Compound (SMILES): C=CCCC(=O)O[C@H](C)[C@H]1C(=O)N(C(=O)CCC=C)[C@@H]1OC(C)=O
InChIKey: SRBBDQHCBCHAJK-XQAQDONZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.37, ALogP 1.72, HBA 6, HBD 0, PSA 89.98, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(Cl)c2)cc1)NO
InChIKey: SQGBQXLCZJOPPV-FPYGCLRLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 289.72, ALogP 3.23, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FKGDBTMNKZJMIZ-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 551.69, ALogP 2.6, HBA 6, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: WRIOMNWYCFMMEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.45, ALogP 6.05, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: JTJAMXUOXJGSCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.51, ALogP 6.83, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccc4c(c3)CCNC4)ccc2c1
InChIKey: NJTXCNHWWQUXDR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.45, ALogP 3.55, HBA 2, HBD 3, PSA 61.9, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: GREDBCKFHYLAPT-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 501.49, ALogP 3.74, HBA 10, HBD 5, PSA 175.76, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1CSc2ccccc2N(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: PKBQVEXWPHFKQK-PKLMIRHRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.51, ALogP 1.23, HBA 5, HBD 4, PSA 128.38, QED 0.41
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: USLBXGRMRPPQCM-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.57, ALogP 4.3, HBA 5, HBD 4, PSA 90.82, QED 0.25
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21
InChIKey: NRRZXWDIHJREMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1570.36 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.45, ALogP 5.75, HBA 3, HBD 0, PSA 31.23, QED 0.43
Compound (SMILES): N=C(N)NC(=O)c1cc(Br)ccc1N
InChIKey: SUEWMUNJZLEZQV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.09, ALogP 0.65, HBA 3, HBD 4, PSA 104.99, QED 0.34
Compound (SMILES): O=C(Cc1ccncc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: ORNVIMKPXHWHDZ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): COc1ccc(CN2CCC(=Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)cc1
InChIKey: GHWZBMFDYTUAOH-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 519.48, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CN1C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: VADZBCZCWNOLNI-VEIFNGETSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 525.66, ALogP 2.22, HBA 7, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: KRWLDGSOXOZAQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 338.06 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.45, ALogP 6, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: NMROFMQEMIWYTD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.56, ALogP 4.25, HBA 4, HBD 1, PSA 91.75, QED 0.34
Compound (SMILES): CCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: IAAMLVBDSVOJFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.55, ALogP 3.71, HBA 4, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): c1ccc(OCCCCOc2ccnc3ccccc23)cc1
InChIKey: RDEWQENIJJCEFK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.47, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCC(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: BHTPYTXOXHZOFO-GNAFDRTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 609.73, ALogP 2.23, HBA 7, HBD 5, PSA 182.75, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CC(N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: PGTRJWCQWAGXPQ-DBCZNGTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 624.75, ALogP 1.17, HBA 8, HBD 6, PSA 208.77, QED 0.13
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: RSOILAHMESIUAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 28.05 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.54, ALogP 7.09, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2cccc3ccnc1c23
InChIKey: GHWKWAMIXPOYPG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.25, ALogP 3.45, HBA 2, HBD 0, PSA 29.96, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: HQKKTKGCUXHHCK-NTUHNPAUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.22, ALogP 1.86, HBA 7, HBD 1, PSA 140.88, QED 0.51
Compound (SMILES): N=C(N)c1ccc2cccc(C(=O)NO)c2c1
InChIKey: HATZQYOPSMRZJJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.24, ALogP 1.24, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1OCCCBr
InChIKey: IQSSJVGPYCFBSQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.22, ALogP 3.3, HBA 3, HBD 2, PSA 68.33, QED 0.37
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1Oc1cnccn1
InChIKey: UYKOZAAITGYRPL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.31, ALogP 2.71, HBA 5, HBD 2, PSA 94.11, QED 0.57
Compound (SMILES): N=C(N)c1ccc2cc(-c3ccc(N)cc3)ccc2c1
InChIKey: VJSLHRRTDIFZAH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.33, ALogP 3.37, HBA 2, HBD 3, PSA 75.89, QED 0.38
Compound (SMILES): NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(/C(N)=N/O)ccc3c2)cc1
InChIKey: ICQMZIWOQSJVFD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.47, ALogP 3.18, HBA 7, HBD 5, PSA 151.54, QED 0.14
Compound (SMILES): CC(CNC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1
InChIKey: FEELMJWVBBMMQE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 11765 nM (pChEMBL 4.929999828338623)
Descriptors: MW 470.61, ALogP 5.4, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: XBHFEGHYUVXTFO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.75, ALogP 6.6, HBA 5, HBD 0, PSA 47.9, QED 0.36
Compound (SMILES): Cc1cc2c(C(=O)NCCc3cccc(Cl)c3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3cccc(Cl)c3)c(O)c(O)cc2c1O
InChIKey: FTGGNSWNSSLDSL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 741.62, ALogP 7.76, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c1O
InChIKey: IYKAYCYVRWTIHM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 696.76, ALogP 6.3, HBA 8, HBD 8, PSA 179.58, QED 0.1
Compound (SMILES): CCN(CC)C(=S)Nc1sccc1C(=O)O
InChIKey: SUHPYYIBWZHIQA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 258.37, ALogP 2.48, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1nccs1
InChIKey: GVDIEMXEGZIFJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.36, ALogP 3.35, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1csc2ccc(Cl)cc12
InChIKey: RARSFKGVWYACTI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 512.02, ALogP 4.44, HBA 7, HBD 3, PSA 133.1, QED 0.31
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2CC(CO)OCP(=O)(O)O
InChIKey: SPLAHEWQICOEBR-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.23, ALogP -1.95, HBA 8, HBD 6, PSA 174.03, QED 0.32
Compound (SMILES): COC[C@@H](C)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O
InChIKey: BJPKLUWKFANWNW-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.65, ALogP 4.03, HBA 6, HBD 1, PSA 79.94, QED 0.84
Compound (SMILES): CCN(CC)C(=S)Nc1sc2c(c1C(=O)O)CCC2
InChIKey: MSQWFYOAVTXOLY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 298.43, ALogP 2.97, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC3)n2)cc1
InChIKey: LEWVUPUKJSFGLR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 409.52, ALogP 3.96, HBA 7, HBD 3, PSA 98.83, QED 0.51
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(Cl)c1
InChIKey: WZFGZAHLFXELKC-LLVKDONJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 352.26, ALogP 4.88, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=C(COc1ccccc1)NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: CUSUCFQXLJLUPU-UHFFFAOYSA-N
Target: Beta-lactamase OXA-10 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: P14489
Assay: Competitive inhibition of Pseudomonas aeruginosa OXA10 beta-lactamase at pH 7
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 595.65, ALogP 4.93, HBA 8, HBD 1, PSA 117.23, QED 0.15
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: SHPMBGWORDLKHI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.41, ALogP 5.55, HBA 5, HBD 2, PSA 76.38, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: MGXPOFVTTBGHSC-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of PDGF-BB-stimulated Rac1 activity in human aortic smooth muscle cells assessed as reduction of Rac1GTP level after 4 hrs by G-LISA
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.49, ALogP 3, HBA 5, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCC(N)=O)c2n1
InChIKey: GQKVANOGMZRUAR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.92, ALogP 3.99, HBA 6, HBD 1, PSA 95.92, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(Sc3cccc(Cl)c3Cl)nc3ccccc23)n[nH]1
InChIKey: PEPCSEJJADXCRB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42