lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: BTHPTUSWFPTQIG-UEVCKROQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.58, ALogP 5.95, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(Br)c3)c(I)c2)N1
InChIKey: LGLKAFDDFXJFCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 628.99, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)N1
InChIKey: DEVXXWJEVQSWHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 675.99, ALogP 3.75, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: YYYWQSQFBVNAPA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 272.35, ALogP 3.25, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CCOc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: MTFGWQIUGWXBJK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 272.35, ALogP 3.3, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2Cl)n1CC1CC1
InChIKey: BELGBOVKLYZFPP-PCLIKHOPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.87, ALogP 4.95, HBA 3, HBD 0, PSA 39.29, QED 0.7
Compound (SMILES): COc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: HNRQZIBKSIMGFC-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 245.28, ALogP 2.14, HBA 5, HBD 1, PSA 66.21, QED 0.77
Compound (SMILES): Cc1cc2c(ccc3cnn(C[C@H](C)N)c32)o1
InChIKey: IYCYBBKOARJBGP-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 229.28, ALogP 2.44, HBA 4, HBD 1, PSA 56.98, QED 0.73
Compound (SMILES): Cn1c(-c2cccnc2)nc2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: BRDWZFWBRYJXAD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.84, ALogP 4.41, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1OC
InChIKey: LAMKUIMKGNOGQJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 258.32, ALogP 2.91, HBA 4, HBD 1, PSA 43.38, QED 0.9
Compound (SMILES): CCc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: XBLJZKGUMJUESI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 256.35, ALogP 3.46, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: GAWWNBHCOINKBY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 270.38, ALogP 3.81, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): Cc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: GUIZQWHFWLOPRO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 229.28, ALogP 2.44, HBA 4, HBD 1, PSA 56.98, QED 0.73
Compound (SMILES): CCc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: YUUIXXWVRJNQQP-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 243.31, ALogP 2.69, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): CCCc1nn(C[C@H](C)N)c2c1ccc1occc12
InChIKey: WZAFAUOENVVWSZ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 257.34, ALogP 3.08, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ncc2ccc3ocnc3c21
InChIKey: NPXCAJOWJHEUBE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 216.24, ALogP 1.52, HBA 5, HBD 1, PSA 69.87, QED 0.7
Compound (SMILES): COCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C
InChIKey: WHSMCADOLADAQM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.8, ALogP 3.5, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): CCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C
InChIKey: BNWLARSNEDMGQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 299.81, ALogP 3.91, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): Cc1c(-c2nnnn2C2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QQWUQTNOJZZLRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 501.85, ALogP 7.36, HBA 6, HBD 0, PSA 61.42, QED 0.27
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CC1
InChIKey: PABOWKPYVAFTRN-PCLIKHOPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.42, ALogP 4.43, HBA 3, HBD 0, PSA 39.29, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(Cl)c(Cl)c21
InChIKey: XVUVWFVTTXRRCJ-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 244.12, ALogP 2.69, HBA 3, HBD 1, PSA 43.84, QED 0.88
Compound (SMILES): C[C@H](N)Cn1ncc2ccc3sccc3c21
InChIKey: JYWSQDKPMFBFBA-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 231.32, ALogP 2.6, HBA 4, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): C[C@H](N)Cn1ncc2ccc3occc3c21
InChIKey: XAEAYQWCVVRSFL-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 215.26, ALogP 2.13, HBA 4, HBD 1, PSA 56.98, QED 0.71
Compound (SMILES): CCCCC(=O)c1nc2ncccc2o1
InChIKey: FBFLUTUPSIYUIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 204.23, ALogP 2.6, HBA 4, HBD 0, PSA 55.99, QED 0.72
Compound (SMILES): NCc1c(-c2ccccc2Cl)ccc2ncn(Cc3ccccc3)c12
InChIKey: JDTCXMVWZXNFGZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.85, ALogP 4.86, HBA 3, HBD 1, PSA 43.84, QED 0.57
Compound (SMILES): O=C(CCCc1ccccc1)c1nc2ncccc2o1
InChIKey: CHYHNCYJTJFWNG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 266.3, ALogP 3.43, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): Cc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BVQWRGWRMUNNLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.8, ALogP 6.58, HBA 6, HBD 0, PSA 61.42, QED 0.34
Compound (SMILES): COc1ccc2cnn(C[C@H](C)N)c2c1Cl
InChIKey: LPGIUUYPHICURE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.71, ALogP 2.05, HBA 4, HBD 1, PSA 53.07, QED 0.89
Compound (SMILES): C[C@H](N)Cn1ncc2cc(Cl)c(Cl)cc21
InChIKey: ASFUPMRJBHSLTR-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 244.12, ALogP 2.69, HBA 3, HBD 1, PSA 43.84, QED 0.88
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(F)cc21
InChIKey: OARAVURQNSHWSP-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 193.22, ALogP 1.52, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): NCc1c(-c2ccccc2Cl)ccc2ncn(CCO)c12
InChIKey: YJKAURSCBYQFJU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.78, ALogP 2.81, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: HTWHWGPGIJSJQP-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 246.31, ALogP 3.77, HBA 4, HBD 0, PSA 55.99, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: XUWBDQAPIZBSRY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 302.42, ALogP 5.33, HBA 4, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): CCn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21
InChIKey: AXMOWTSPHKBIOR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.22, ALogP 4.49, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): C[C@H](N)Cn1ncc2cc(F)ccc21
InChIKey: ILPBKZWYZJHZAZ-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 193.22, ALogP 1.52, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): NCc1c(-c2ccc(Cl)cc2Cl)ccc2nc[nH]c12
InChIKey: GQNQDWHIAYJPSG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 292.17, ALogP 4, HBA 2, HBD 2, PSA 54.7, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I
InChIKey: IPVFGAYTKQKGBM-BYPJNBLXSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 372.09, ALogP -1.27, HBA 6, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3) assessed as assessed as pyridine-3-aldehyde reduction
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): Cn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21
InChIKey: FFLGLFHVGKWOKI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.2, ALogP 4.01, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): Cc1ccccc1-c1ccc2ncn(C)c2c1CN
InChIKey: VDNPJDSQQLDYDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 251.33, ALogP 3.01, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): NCCCn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: KKXQJJPXDYSZAX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta using freshly stock solution of compound
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 345.4, ALogP 2.56, HBA 4, HBD 2, PSA 77.12, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(S(N)(=O)=O)ccc2o1
InChIKey: WYMQUJDMERVVKY-UPVQGACJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 583.71, ALogP 2.31, HBA 8, HBD 4, PSA 173.49, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: UYNKWYCAWNTQDV-BDYUSTAISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 560.74, ALogP 4.96, HBA 6, HBD 3, PSA 113.33, QED 0.29
Compound (SMILES): Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIKey: FZMKKCQHDROFNI-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) 
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 350.36, ALogP 1.3, HBA 6, HBD 3, PSA 138.35, QED 0.76
Compound (SMILES): NNC(N)=S
InChIKey: BRWIZMBXBAOCCF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 91.14, ALogP -1.31, HBA 2, HBD 3, PSA 64.07, QED 0.2
Compound (SMILES): Cn1cnc2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: WIRCOVVNLQGZPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.75, ALogP 3.35, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)cn1
InChIKey: CRLQFKMWDMUITC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 334.42, ALogP 5.04, HBA 4, HBD 0, PSA 34.59, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: GDMSYEKYXAWLNM-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.63, ALogP 3.66, HBA 6, HBD 3, PSA 113.33, QED 0.34
Compound (SMILES): CCc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: QDRFAUOLFFWPBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 532.27, ALogP 6.94, HBA 6, HBD 0, PSA 61.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: NLXIOLKMPAPISS-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.57, ALogP 4.1, HBA 9, HBD 2, PSA 153.63, QED 0.23
Compound (SMILES): C/C(=N/NC(N)=S)c1cccs1
InChIKey: PJVHAJJEMJNPHN-UITAMQMPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L assessed as Kinact using Z-FR-AMC as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 199.3, ALogP 1.31, HBA 3, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): NC(=O)c1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: SFECPFRNSUQPBG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 258.28, ALogP 1.32, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1
InChIKey: AIBJZSMLYKTKIK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 320.39, ALogP 4.69, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1
InChIKey: CBXAVILHOBZVOY-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 455.58, ALogP 4.25, HBA 6, HBD 2, PSA 83.81, QED 0.58
Compound (SMILES): CCc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZMGHKGRNSCCJAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 487.82, ALogP 6.83, HBA 6, HBD 0, PSA 61.42, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: KDFFVZAWFLBDPT-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 383.4, ALogP 4, HBA 7, HBD 1, PSA 107.46, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: VJKUHFCRWLXJJW-LBPRGKRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 3.45, HBA 7, HBD 1, PSA 107.46, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: CSOOXDXAJXMTRR-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.82, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.Cl
InChIKey: VYXSBFYARXAAKO-WTKGSRSZSA-N
Target: Multidrug efflux pump subunit AcrB (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P31224
Assay: Binding affinity to Escherichia coli K-12 multidrug efflux protein AcrB at pH 8.4 by equilibrium dialysis method
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 442.56, ALogP 6.35, HBA 5, HBD 1, PSA 63.83, QED 0.28
Compound (SMILES): Cn1cnc2ccc(-c3ccccc3)c(CN)c21
InChIKey: SLVXBXBDZKPNGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.31, ALogP 2.7, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): NCCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: FIYFOWGFMQUCQZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta using 3 weeks old stock solution of compound
Measurement: IC50 < 39 nM (pChEMBL 7.408999919891357)
Descriptors: MW 401.49, ALogP 3.77, HBA 5, HBD 2, PSA 77.12, QED 0.5
Compound (SMILES): CCCc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: JZCIRLJPOBBVMR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.4, ALogP 4.2, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CCCc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: IKZQDEYILGZICZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 270.38, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1c(-c2nnnn2C2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: MEAGGFLTHNHAIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.3, ALogP 7.47, HBA 6, HBD 0, PSA 61.42, QED 0.25
Compound (SMILES): Cc1cc(Oc2ccccc2C(C)C)c(CN(C)C)cn1
InChIKey: QMRGFFVBWTXOKS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.4, ALogP 4.37, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: FRYOHWQUTFFDHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 518.25, ALogP 6.69, HBA 6, HBD 0, PSA 61.42, QED 0.3
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1
InChIKey: JNDAIWYJGFLAII-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 457.62, ALogP 4.41, HBA 6, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1cc(Oc2ccccc2Cl)c(CN(C)C)cn1
InChIKey: KRJLGYVCEZYCEV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 276.77, ALogP 3.9, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1C(C)C
InChIKey: VOSGCNSEIZQWJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.38, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: VFUHTVVDQYOCNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 302.33, ALogP 4.03, HBA 4, HBD 0, PSA 66.89, QED 0.67
Compound (SMILES): Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21
InChIKey: YJLVMTVZVJSNHG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.76, ALogP 3.22, HBA 4, HBD 1, PSA 67.63, QED 0.79
Compound (SMILES): Cn1cnc2cc(C(N)=O)c(-c3ccccc3Cl)c(CN)c21
InChIKey: VDKSGGKROZFPCZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 314.78, ALogP 2.45, HBA 4, HBD 2, PSA 86.93, QED 0.78
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1Cl
InChIKey: NVIWIEFWADBWQX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 262.74, ALogP 3.56, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CSc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: WFOBTVZPUZNUSA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.42, ALogP 3.97, HBA 4, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Cn1cnc2cc(Br)c(-c3ccccc3Cl)c(CN)c21
InChIKey: YGNUEAITIVOBRQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.65, ALogP 4.11, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: GEVVWJJNGGEZOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 2.65, HBA 3, HBD 2, PSA 63.81, QED 0.76
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1SC
InChIKey: LZPBAUCREIASQQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 274.39, ALogP 3.62, HBA 4, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cc1cc(Oc2ccccc2C)c(CN(C)C)cn1
InChIKey: MQNROJMRVKETEZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 256.35, ALogP 3.55, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: OIFWQOKDSPDILA-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 LAI reverse transcriptase assessed as ATP-mediated excision of zidovudine-monophosphate terminated DNA/DNA template/primer duplex chain at 100 uM by gel shift mobility assay
Measurement: Kd = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.22, ALogP -0.08, HBA 7, HBD 3, PSA 179.61, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: QTDLBZHQZGPXIS-XFDHIDHYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin(FIIa).
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 617.75, ALogP 2.91, HBA 7, HBD 5, PSA 183.51, QED 0.08
Compound (SMILES): O=C(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: IZAPYUZPSRORRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.96, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): Cn1nnc2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: QGOVQXSWCMDZOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.74, ALogP 2.75, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1C
InChIKey: JPMSOQZFFUMLIX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 242.32, ALogP 3.21, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CC1
InChIKey: CPTNZMBKHWJIBD-KOEQRZSOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 397.42, ALogP 4.43, HBA 3, HBD 0, PSA 39.29, QED 0.71
Compound (SMILES): CCc1cc2c(ccc3c(OC)nn(C[C@H](C)N)c32)o1
InChIKey: JWIYKFPMGLQWIQ-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 273.34, ALogP 2.7, HBA 5, HBD 1, PSA 66.21, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)O
InChIKey: WNTGYJSOUMFZEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human cloned 5HT2A receptor expressed in CHO cells assessed as myo-[3H]inositol hydrolysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 214.65, ALogP 2.5, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN(CC)c1nc2c(c(-c3ccc(C)cc3)n1)CNCC2
InChIKey: XMULHPMZBLKZQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity at 5HT2B receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 296.42, ALogP 2.94, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): Nc1nc(N)c(CCCCCC(=O)c2nc3ccccc3o2)c(=O)[nH]1
InChIKey: YYLKGGYSOHJCPK-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human aminoimidazole carboxamide transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 2.06, HBA 7, HBD 3, PSA 140.89, QED 0.44
Compound (SMILES): CCOc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: HGZVDXQCKWQIFI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 286.38, ALogP 3.64, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): Cc1c(C(=O)/N=c2\cc(C(C)(C)C)n(C)n2CC2CC2)cccc1C(F)(F)F
InChIKey: WMQVQLOKVOAXEW-XIEYBQDHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.45, ALogP 4.6, HBA 3, HBD 0, PSA 39.29, QED 0.75
Compound (SMILES): CC(C)c1cc2c(ccc3cnn(C[C@H](C)N)c32)o1
InChIKey: KIVWHKUBYDOPIS-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 257.34, ALogP 3.25, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): CCc1cc2c(ccc3c(C)nn(C[C@H](C)N)c32)o1
InChIKey: FGCNHKJSCKKGSX-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 257.34, ALogP 3, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): CCc1cc2c(ccc3c(CC)nn(C[C@H](C)N)c32)o1
InChIKey: DYDWRYJEXGVLEJ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 271.36, ALogP 3.25, HBA 4, HBD 1, PSA 56.98, QED 0.79
Compound (SMILES): O=C(CNC(=O)c1cccc(OC(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: ABSDATGZYRKKAQ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.86, ALogP 3.36, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1cc2c(cc1OCCCN)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: ROKNHZABKLUPNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.48, ALogP 4.32, HBA 8, HBD 3, PSA 137.98, QED 0.25
Compound (SMILES): COCCOCCOc1cc2c(cc1OC)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: NEBGXTLUPGUEBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.52, ALogP 4.63, HBA 9, HBD 2, PSA 130.42, QED 0.22
Compound (SMILES): COc1cc2c(cc1OCCCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: HMVUIVBJUIHLPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.49, ALogP 4.74, HBA 8, HBD 3, PSA 132.19, QED 0.23
Compound (SMILES): CCOc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC)c4cccnc4c3OCC)C2=O)c(C)c1
InChIKey: UOWXHKLPYRMISK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 617.72, ALogP 5.09, HBA 8, HBD 1, PSA 124.13, QED 0.23
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCNC3=O
InChIKey: YMFJIJWPXNXALF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 2.03, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): NCCC(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: GGVSUJZXQKWIMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 530.84, ALogP 5.46, HBA 5, HBD 2, PSA 86.35, QED 0.3
Compound (SMILES): C[C@@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: ASQPNMCVHWLECS-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 530.84, ALogP 5.46, HBA 5, HBD 2, PSA 86.35, QED 0.31
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: FMIWNLDVSLITSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.49, ALogP 4.32, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RWJUGKSKYOKGCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.52, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCn1c2ccc(C(C)=O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: KDPBUHMOJNVHAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.49, ALogP 4.15, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CCCCn1c2ccc(C(C)=O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PLMNGVCUUJEGFK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.52, ALogP 4.54, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(N)nc1
InChIKey: CGNJGZNRJWCBRZ-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): Cc1cncc(C[n+]2csc(CCO)c2C)c1
InChIKey: CAEQKTZKEZIVFK-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 249.36, ALogP 1.63, HBA 3, HBD 1, PSA 37, QED 0.84
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: GRVBENWAFTWPOR-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.46, ALogP 4.44, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): CC1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl
InChIKey: MMWTVPRHOYOBHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.46, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): CC1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Br
InChIKey: LDNKOUXESVTRDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.91, ALogP 4.63, HBA 4, HBD 1, PSA 60.85, QED 0.63
Compound (SMILES): CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: UWJUTWPLYJXYLV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455.05, ALogP 3.93, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OC(F)(F)F
InChIKey: QCOHFDCKNXXYHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.95, ALogP 3.89, HBA 5, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: YKCNWJADCVOOPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 492.95, ALogP 3.89, HBA 5, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: UGTBAOPRNYHBSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.95, ALogP 4.01, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccc2ccccc2c1
InChIKey: JHKADHPONGIEOY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.47, ALogP 6.43, HBA 5, HBD 1, PSA 71.09, QED 0.23
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: CYWPPUUVWBYSFX-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 450.76, ALogP 3.22, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1cc2c(cc1OCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: YFECXGPDRODCND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 451.44, ALogP 3.96, HBA 8, HBD 3, PSA 132.19, QED 0.36
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC(F)(F)F)cc1C)C2=O
InChIKey: URUCYWFWXJIOEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 657.67, ALogP 5.59, HBA 8, HBD 1, PSA 124.13, QED 0.22
Compound (SMILES): C[C@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: ASQPNMCVHWLECS-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 530.84, ALogP 5.46, HBA 5, HBD 2, PSA 86.35, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: HMWOQAVOVSHPHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 544.87, ALogP 5.85, HBA 5, HBD 2, PSA 86.35, QED 0.29
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: MNDLKOGKSGXXRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.44, ALogP 3.28, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CCn1c2ccc(C(C)=O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HVFKDVGFDPVRIU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.76, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1cnccc1N
InChIKey: VIGNIFPTGMMAJL-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC(C)(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: IXOKUEWZNUGLNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.49, ALogP 4.83, HBA 4, HBD 1, PSA 60.85, QED 0.66