lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MLTLWPXZLVOWJR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 265.74, ALogP 2.11, HBA 2, HBD 2, PSA 48.13, QED 0.89
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCOCC1
InChIKey: RRFROKWVUGIPEK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 264.71, ALogP 2.29, HBA 2, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCc1c(OCCCCNc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: GPLFEBNKOBGXJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.49, ALogP 4, HBA 7, HBD 3, PSA 113.02, QED 0.32
Compound (SMILES): O=C(O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: POQLKLBEPAFHSO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration for NS5B RNA-dependent RNA polymerase of Hepatitis C virus
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.41, ALogP 4.33, HBA 5, HBD 2, PSA 96.36, QED 0.63
Compound (SMILES): CN1CCC(C(O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: SUTGXNOYPAKZBG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.78, ALogP 3.2, HBA 2, HBD 2, PSA 39.26, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)OCCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: OADRFEDHILQBOG-PKHIMPSTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.44, ALogP 1.87, HBA 5, HBD 3, PSA 121.8, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: UDJGEZJRKWTPOZ-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.83, ALogP 2.09, HBA 5, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2F)c1
InChIKey: LBFYGRDPTBUEKV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 575.45, ALogP 5.92, HBA 6, HBD 3, PSA 114.61, QED 0.14
Compound (SMILES): O=C(O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RQAOZORDGPLHFC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 449.98, ALogP 5.08, HBA 3, HBD 2, PSA 60.77, QED 0.53
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CC2CCC1N2CCCOc1cccc2[nH]ccc12
InChIKey: ZWGCNJQKTLJLKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 408.55, ALogP 6.41, HBA 2, HBD 1, PSA 28.26, QED 0.37
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc([N+](=O)[O-])ccc43)cc2F)c1
InChIKey: WUSRGHHERUYXLJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 552.45, ALogP 4.81, HBA 8, HBD 3, PSA 157.75, QED 0.09
Compound (SMILES): CC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: AFEFYKVGLKZFNF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.49, ALogP 4.53, HBA 4, HBD 4, PSA 112.58, QED 0.25
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: DVTNAPPKBSPOMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Delta opioid receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.39, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: PMUIIUDXFUVAGD-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.38, ALogP 1.57, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ANNPALXBOKTDBF-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.28, ALogP 2.74, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): COc1ccc([C@H]2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1
InChIKey: UUZWUUSCTGUCEH-MIHMCVIASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.53, ALogP 4.4, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCCc1c(OC(C)CCC(C)Oc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: LZULPCCPFCYJLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.53, ALogP 4.74, HBA 7, HBD 2, PSA 110.22, QED 0.42
Compound (SMILES): N/C(S)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VPFNITBWKKKRLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 246.32, ALogP -0.09, HBA 4, HBD 4, PSA 110.57, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1
InChIKey: XGNLXIVLBLLTIG-HOEZUYQWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 2.08, HBA 7, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1nc2cc(Cl)ccc2[nH]1
InChIKey: VGYKBDNOSMIDBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human histamine H3 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.73, ALogP 1.51, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CN(C)CCN(C)C(=O)c1nc2cc(Cl)ccc2[nH]1
InChIKey: OKYOAZSJZJLKLU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.76, ALogP 1.85, HBA 3, HBD 1, PSA 52.23, QED 0.93
Compound (SMILES): CN1C(=O)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIKey: WEXQBXKYKJRFSG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.16, ALogP 2.34, HBA 3, HBD 0, PSA 64.41, QED 0.56
Compound (SMILES): CCCCN1C(=O)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIKey: HAUHMVMSLFZWMJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 411.24, ALogP 3.51, HBA 3, HBD 0, PSA 64.41, QED 0.56
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1
InChIKey: IOUJEXDJFKAVEA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.46, ALogP 5.51, HBA 5, HBD 3, PSA 101.72, QED 0.17
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: NTLLPLUWZPVXAP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.46, ALogP 4.77, HBA 6, HBD 3, PSA 114.61, QED 0.24
Compound (SMILES): C1=C(c2cc3ccccc3[nH]2)CC2CCC1N2CCOc1cccc2ncccc12
InChIKey: XXYVBOMSGAYZIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.51, ALogP 5.42, HBA 3, HBD 1, PSA 41.15, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: ZHCXOELPVFPGHI-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: MVIMTQPKTBMOAO-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.52, ALogP 4.92, HBA 4, HBD 4, PSA 112.58, QED 0.22
Compound (SMILES): O=C1[C@H](c2ccc(Cl)c(Cl)c2)CC=CCN1[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: HTOGUKUMPAZKNB-SXWKCWPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.39, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): Clc1ccc(C2CCC3CCC2N3)cn1
InChIKey: OPJHXZMPMOOVSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3ccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: DGDYVKYCUQMCEL-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.55, ALogP 3.99, HBA 8, HBD 3, PSA 132.43, QED 0.22
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CCCCO
InChIKey: GKBQAPYXYXCJAS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.24, ALogP 2.48, HBA 4, HBD 1, PSA 84.64, QED 0.44
Compound (SMILES): Clc1ccc(C2CC3CNC32)cn1
InChIKey: WASSGTQTHYJCME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 194.66, ALogP 1.81, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Clc1ccc(C2CC3NCC32)cn1
InChIKey: UMECXVPVGNYXDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 194.66, ALogP 1.81, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: SAOAIXOGVSHQNA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.61, ALogP 5.34, HBA 5, HBD 5, PSA 138.6, QED 0.11
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)CC1Cc1ccccc1
InChIKey: JMCYOVXEMFWTCO-CZMLJOQFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 602.78, ALogP 5.07, HBA 4, HBD 3, PSA 89.87, QED 0.21
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)N(Cc2ccccc2)CC1Cc1ccccc1
InChIKey: DVIKQNFIOVYHIX-FLYRUCAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 603.76, ALogP 4.92, HBA 4, HBD 3, PSA 93.11, QED 0.21
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)N(Cc2cccnc2)CC1Cc1ccccc1
InChIKey: HLIQLUBLCWNUIK-NSWCFYCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 604.75, ALogP 4.31, HBA 5, HBD 3, PSA 106, QED 0.22
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)N(Cc2ccccn2)CC1Cc1ccccc1
InChIKey: CAZKSSYEWOLGBU-OGPZAKOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 604.75, ALogP 4.31, HBA 5, HBD 3, PSA 106, QED 0.22
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)N(Cc2ccncc2)CC1Cc1ccccc1
InChIKey: DXWPIROKDWNAHC-NSWCFYCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 604.75, ALogP 4.31, HBA 5, HBD 3, PSA 106, QED 0.22
Compound (SMILES): CC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O
InChIKey: CUTGCQOPZLWLSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 3365 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.42, ALogP 3.32, HBA 7, HBD 2, PSA 110.22, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2cc(Cl)ccc2[nH]1
InChIKey: IBDNYLLOUHKULY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 209.64, ALogP 2.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CN1CCN(C(=O)Nc2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: QXFZRQDIKJCVPP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.76, ALogP 2, HBA 3, HBD 2, PSA 64.26, QED 0.85
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: LADLMCQOCHQFDT-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.49, ALogP 4.06, HBA 6, HBD 3, PSA 114.61, QED 0.29
Compound (SMILES): CN1CCC(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: FHRAPXRGARHUGJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.77, ALogP 3.35, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1
InChIKey: BJDMHAYLPGRUFH-XRBUDWHNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.4, ALogP 1.77, HBA 7, HBD 2, PSA 110.13, QED 0.54
Compound (SMILES): [O-][N+]1(CCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: MDSVMKMYXTVWGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.96, ALogP 6.88, HBA 2, HBD 1, PSA 43.29, QED 0.3
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccnc3)cc2)c1
InChIKey: MBUSOSLPKAWWDF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.4, ALogP 3.61, HBA 6, HBD 3, PSA 114.61, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: NJOJGBCXGMXSRK-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.61, ALogP 6.29, HBA 4, HBD 4, PSA 112.58, QED 0.14
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc4ccccc4c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: VRTLCVDTLDWAER-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 566.64, ALogP 7.05, HBA 4, HBD 4, PSA 112.58, QED 0.12
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O
InChIKey: GRXBQBZQNCYJFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 4.1, HBA 7, HBD 2, PSA 110.22, QED 0.36
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(C#N)c(I)c2)C1=O
InChIKey: SAAMQMBVSLLXFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.13, ALogP 2, HBA 3, HBD 1, PSA 73.2, QED 0.62
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3cccc(C(=O)O)c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: BQYOJZIZDYPTRZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 560.59, ALogP 5.59, HBA 5, HBD 5, PSA 149.88, QED 0.12
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CC2CCC1N2CCOc1cccc2cccnc12
InChIKey: ZAEWLZXHWVJTGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.53, ALogP 6.09, HBA 3, HBD 0, PSA 25.36, QED 0.4
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)c(Cl)cc43)cc2F)c1
InChIKey: OWWJAGHMUKHZEI-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.34, ALogP 6.21, HBA 6, HBD 3, PSA 114.61, QED 0.13
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: NIEHJKGSSZTFAO-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.52, ALogP 4.71, HBA 4, HBD 4, PSA 112.58, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CCCc1ccccc1
InChIKey: KPKGRMBTGIBECH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.31, ALogP 4.34, HBA 3, HBD 0, PSA 64.41, QED 0.48
Compound (SMILES): O=C1C(Oc2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: XNHYWJKLNSIKRT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.39, ALogP 5.37, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): Clc1ccc(C2CC3CCCCC2N3)cn1
InChIKey: PSZQXCJRVPDKIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 236.75, ALogP 3.12, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(Br)c1O
InChIKey: WQSWSCFDPJRFHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 447.29, ALogP 3.78, HBA 7, HBD 2, PSA 110.22, QED 0.38
Compound (SMILES): CCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O
InChIKey: SEGANYYDWCNERD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.45, ALogP 3.71, HBA 7, HBD 2, PSA 110.22, QED 0.4
Compound (SMILES): Oc1ccc(-c2nn3cc(O)cnc3c2-c2ccc(O)cc2)cc1
InChIKey: XZDBAWYEMYSRFY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.32, ALogP 3.18, HBA 6, HBD 3, PSA 90.88, QED 0.53
Compound (SMILES): CCCc1c(OCCCC(=O)Oc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: XNOOGVVHDONCJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 7517 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.46, ALogP 3.49, HBA 8, HBD 2, PSA 127.29, QED 0.22
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CC2CCC1N2CCOc1cccc2ncccc12
InChIKey: CNRWYKRQNMMFHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.53, ALogP 6.09, HBA 3, HBD 0, PSA 25.36, QED 0.4
Compound (SMILES): COc1ccc(/C=C\C(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1
InChIKey: XGNLXIVLBLLTIG-WPSBYKAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 400.43, ALogP 2.08, HBA 7, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): [O-][N+]1(Cc2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: KXQGWTNCXACIKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.87, ALogP 6.01, HBA 2, HBD 1, PSA 43.29, QED 0.4
Compound (SMILES): CN1CCN(NC(=O)c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: SSZTYPIWSXBRRV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 293.76, ALogP 1.11, HBA 4, HBD 2, PSA 64.26, QED 0.87
Compound (SMILES): CN(C)c1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1
InChIKey: CRAAAJDSNXJDEQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 271.75, ALogP 3.95, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C=CCN1C(=O)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIKey: KBISKZWUDFPADJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 395.2, ALogP 2.9, HBA 3, HBD 0, PSA 64.41, QED 0.45
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CC#N
InChIKey: WEFLTDWSDJBWTM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.17, ALogP 2.23, HBA 4, HBD 0, PSA 88.2, QED 0.44
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1C2C=C(c3ccc(Cl)c(Cl)c3)CC1CC2
InChIKey: WLOPEEYIESUMLB-ACBHZAAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 443.37, ALogP 5.53, HBA 3, HBD 2, PSA 48.49, QED 0.53
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(N3C(=O)N=C4C=CC=CC43)cc2)c1
InChIKey: FWMYULUWVDVLOE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 505.46, ALogP 4.3, HBA 5, HBD 3, PSA 129.46, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: MNWGSJRYECRAHJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.56, ALogP 5.31, HBA 4, HBD 4, PSA 112.58, QED 0.19
Compound (SMILES): O=C1[C@H](c2ccc(Cl)c(Cl)c2)CC=CCN1[C@H](CN1CCCC1)c1ccccc1
InChIKey: DVTNAPPKBSPOMR-NZQKXSOJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.39, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2F)c1
InChIKey: TWBHVKYRNOGUJS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.45, ALogP 4.91, HBA 6, HBD 3, PSA 114.61, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)CCC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VCAPJAONADDXIA-MBABXSBOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.45, ALogP 1.15, HBA 6, HBD 3, PSA 138.87, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: PMRXNDVWOPLBSU-RLROJCQXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.33, ALogP -0.51, HBA 5, HBD 4, PSA 149.87, QED 0.39
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3cncn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: QMMXCSQBTSXHMF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.54, ALogP 3.39, HBA 9, HBD 3, PSA 145.32, QED 0.23
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(C(F)(F)F)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: LPLRFECVNFTFFX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 503.48, ALogP 4.85, HBA 7, HBD 0, PSA 96.63, QED 0.37
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: VWNGPDZHHGXWPW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 504.38, ALogP 5.14, HBA 7, HBD 0, PSA 96.63, QED 0.36
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2ccccc2c1
InChIKey: MDGSJXNNVZDXCV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.63, ALogP 5.41, HBA 4, HBD 2, PSA 82.53, QED 0.45
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)c2cccc(NC3=CCC(O)CN3)c2)CC1)c1cnc2ccccc2c1
InChIKey: KLOOZQSECCCWDS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 543.62, ALogP 3.03, HBA 7, HBD 5, PSA 143.89, QED 0.29
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZSITWYGPKGRMKP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 447.54, ALogP 5.03, HBA 6, HBD 1, PSA 86.66, QED 0.39
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: QVSRFJMJPVOZSA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.6, ALogP 4.38, HBA 6, HBD 2, PSA 100.99, QED 0.53
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)C(C)=O)c1
InChIKey: JRJRLAHKHIKIEQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 489.58, ALogP 5.29, HBA 6, HBD 0, PSA 94.94, QED 0.32
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1
InChIKey: HSMQBZPQSRBQMS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3 (N=1)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.52, ALogP 3.21, HBA 6, HBD 2, PSA 100.99, QED 0.7
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: LOJYBMUXZXMFRE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=CCC(O)CN3)c2)CC1)c1ccc2c(c1)OCO2
InChIKey: RRYMQSFBOJUJEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 521.61, ALogP 3.91, HBA 7, HBD 4, PSA 120.36, QED 0.39
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: YKDPBQLUFJZRDN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.58, ALogP 2.67, HBA 7, HBD 3, PSA 130.09, QED 0.5
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: DGTSSSGHGKXRIS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 461.57, ALogP 5.37, HBA 6, HBD 0, PSA 77.87, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: NUJXPVZUWBELDZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 434.5, ALogP 5.07, HBA 6, HBD 0, PSA 83.86, QED 0.39
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: UTZKZXUOMXIIQE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2
InChIKey: SNBAIHVFRNLVLR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 467.57, ALogP 4.28, HBA 6, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1
InChIKey: BMKLSRFMQGRZMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.63, ALogP 4.7, HBA 7, HBD 0, PSA 112.01, QED 0.3
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): Cn1c(CNCc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIKey: VJUPKXCPCRCWRV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.95, ALogP 3.98, HBA 7, HBD 1, PSA 99.43, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZGBJQRVUJIKBSE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.49, ALogP 4.44, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(=O)c(C#N)cn(-c3cccc(Cl)c3)c2c1
InChIKey: MXGFTUCSUMGSGO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.37, ALogP 5.19, HBA 6, HBD 1, PSA 83.84, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: RPMQJDIFUVQKPJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 493.6, ALogP 4.38, HBA 6, HBD 2, PSA 100.99, QED 0.53
Compound (SMILES): Cn1cncc1C(OCc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: HTFGYEUMDFBWTG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.91, ALogP 4.27, HBA 7, HBD 0, PSA 96.63, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1
InChIKey: ODBUGWRTYJJAGU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.51, ALogP 0.28, HBA 7, HBD 4, PSA 136.02, QED 0.41
Compound (SMILES): N/C(=N\Cc1ccncc1)Nc1cccc(C(=O)N2CCC(C(=O)NC(CC(=O)O)c3ccc4c(c3)OCO4)CC2)c1
InChIKey: PYQJLWQPRHUJDF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 572.62, ALogP 2.92, HBA 7, HBD 4, PSA 168.47, QED 0.22
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1
InChIKey: VSGFRHHVICROBS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.56, ALogP 3.65, HBA 5, HBD 2, PSA 95.42, QED 0.66
Compound (SMILES): CS(=O)(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)Cc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1
InChIKey: XPWVUVCKOSZYPQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.01, ALogP 3.44, HBA 8, HBD 0, PSA 124.78, QED 0.34
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1
InChIKey: XPCUCEYCQAAQCL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.55, ALogP 3.6, HBA 6, HBD 2, PSA 100.99, QED 0.64
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: KZSBNUBNJHIROE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.52, ALogP 4.83, HBA 6, HBD 1, PSA 94.86, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: HOXCYDQJLHZQJW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): Cn1cncc1C(NC(=O)c1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: MYQZBFYAZBUAIF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.92, ALogP 3.83, HBA 6, HBD 1, PSA 92.71, QED 0.49
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccc(F)c1
InChIKey: PSWDFAPCKFYFPG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.56, ALogP 4.4, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNCc2cc(=O)c(C#N)cn2-c2cccc(Cl)c2)cc1
InChIKey: PRJQZNMTCLOSFT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyltransferase (FTase)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.92, ALogP 3.77, HBA 7, HBD 1, PSA 99.43, QED 0.46
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RRLPKUJYAGTYEF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.48, ALogP 4.79, HBA 7, HBD 0, PSA 93.09, QED 0.4
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: OUOJYIATFPJDBV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)c2cccc(NC3=CCCCN3)c2)CC1)c1ccc2c(c1)OCO2
InChIKey: KJPHGQJPYFOXPD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 520.59, ALogP 3.24, HBA 7, HBD 4, PSA 129.23, QED 0.42
Compound (SMILES): Cc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: LIFIBSDQAZPDID-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.57, ALogP 3.36, HBA 6, HBD 2, PSA 108.31, QED 0.63
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: UDIURFLMOKWDOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.96, ALogP 6.24, HBA 5, HBD 0, PSA 60.07, QED 0.3
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(Cl)cc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ZUTXLOALFTUKNW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 457.92, ALogP 5.57, HBA 6, HBD 0, PSA 69.3, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: KYYRZMBSANSAJQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29