lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2ccccc2)cc1
InChIKey: WCBQXGCJOIWYPU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 265.36, ALogP 3.13, HBA 3, HBD 1, PSA 27.63, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: INGQZQMSAPYDLM-XEKKVZFQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.49, ALogP -0.69, HBA 6, HBD 8, PSA 223.8, QED 0.11
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ncccn4)CC3)ccc12
InChIKey: RVWBSEDETCKVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 396.45, ALogP 2.18, HBA 8, HBD 0, PSA 80.93, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(OC)cc(=O)oc3c2)CC1
InChIKey: XTQWEIZIKPNRTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.5, ALogP 3.4, HBA 7, HBD 0, PSA 64.38, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZQKRHODUKHITR-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.4, ALogP -0.2, HBA 9, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): CCCCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: RYERKVPGOJTKRK-HAVVHWLPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 501.63, ALogP 5.69, HBA 6, HBD 1, PSA 101.07, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FUQXMZQIUQTJPV-SJORKVTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.34, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCN(C)C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OWIZCCMGUSBGDN-VKBBPXLRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.54, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CCOC(=O)/C=C1\CC(CC)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SMAVFAOGHDJNBS-RCCKNPSSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.58, ALogP 4.91, HBA 6, HBD 1, PSA 101.07, QED 0.37
Compound (SMILES): CCOC(=O)/C=C1\CC(C)(C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CGVJXFIUZVKUIC-CPNJWEJPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.52, ALogP 4.13, HBA 6, HBD 1, PSA 101.07, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: WYYRWPAVRAAIOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCC2
InChIKey: VRMUQJZSWAAYCB-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 353.26, ALogP 2.6, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: KSCNWOYWUOCFLO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 568.58, ALogP 3.15, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: JHMTYLJMPBFCTD-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of 0.1 nM of [125I]- (S)-N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-iodo-2-methoxy-benzamide binding in striatal homogenates of rat brain
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.25, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)cc2c1OCC2
InChIKey: SXAMDWYVBFWJLU-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 400.26, ALogP 2.44, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: COKFAUSKNMGISZ-BMGIYVBOSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.56, ALogP 4.69, HBA 9, HBD 1, PSA 117.07, QED 0.23
Compound (SMILES): CNc1ncnc2c1ncn2Cc1ccccc1F.CS(=O)(=O)O
InChIKey: OAOJUQDGTDJXBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from Adenosine A1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.27, ALogP 2.06, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: JUNHQBJCWZVSAT-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Binding affinity towards HDAC1 (Histone deacetylase 1) in mouse A20 cells, expressed as binding constant (pKi)
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.31, ALogP 2.08, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: KZNGNTKISMAXAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.35, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): COc1cccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+]
InChIKey: CVISJRIUKGXLPP-BMGIYVBOSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 520.56, ALogP 4.69, HBA 9, HBD 1, PSA 117.07, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2F)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: OGMPGZVDXMCVJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): Clc1ccccc1NCC1=NCCN1
InChIKey: DYFUNGBOKHWQAJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 209.68, ALogP 1.75, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: YXGDGGYNHGGLOW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 535.55, ALogP 3.5, HBA 6, HBD 2, PSA 114.77, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VWLOQZCQYQZEHT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 584.62, ALogP 3.78, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OYCNDOVCOWSGBD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.59, ALogP 2.78, HBA 9, HBD 2, PSA 160.42, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-KQSYYYARSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(F)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: WFFAUHPJIVSAGW-XTMYEIJHSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.5, ALogP 4.81, HBA 7, HBD 1, PSA 98.61, QED 0.29
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: MVAHZZBJHMCLKH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: PSJFQTPTZIHBKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CCOC(=O)/C=C1\CC(C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OFSHFAWNMHDFOA-KGENOOAVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.58, ALogP 4.77, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCC(=O)O)ccc1Cl
InChIKey: JKAQBWOSNXZORA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 306.73, ALogP 0.19, HBA 4, HBD 3, PSA 126.56, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCC(=O)O)ccc1Cl
InChIKey: ZXIOGTSLMNOLSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 292.7, ALogP -0.2, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S)s2)cc1
InChIKey: LBGVCTHGPAGHRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.39, ALogP 0.73, HBA 7, HBD 3, PSA 115.04, QED 0.57
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: QPYSQIOCOXFUJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro C-C chemokine receptor type 3 activity of compound by using eotaxin induced human eosinophil chemotaxis assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.95, ALogP 4.68, HBA 3, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1CN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: JSKYPCRQXVICCP-OAWFPAICSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.53, ALogP -0.35, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-JFYIWPMCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): Oc1cccc(NCC2=NCCN2)c1
InChIKey: UDIUQEYOECRTHA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 191.23, ALogP 0.81, HBA 4, HBD 3, PSA 56.65, QED 0.66
Compound (SMILES): Cc1ccc(N(C)CC2=NCCN2)cc1
InChIKey: PMFDJWPQFXVNQB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 203.29, ALogP 1.43, HBA 3, HBD 1, PSA 27.63, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(SC)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: ZVOHIMQGBZNYCM-QTXBERLJSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 476.58, ALogP 5.39, HBA 7, HBD 1, PSA 89.38, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: TVRHNEHQNVYXNK-QTXBERLJSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.51, ALogP 4.67, HBA 7, HBD 1, PSA 98.61, QED 0.3
Compound (SMILES): CCCCC1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: AOQKRBLMQYAZFA-CJLVFECKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 487.6, ALogP 5.3, HBA 6, HBD 1, PSA 101.07, QED 0.32
Compound (SMILES): Nc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2
InChIKey: ISUJWDYWYFLQFP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 267.16, ALogP 4, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FLOKGHWIQFCIJW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aortic strip assessed as inhibition of angiotensin 2-induced contractile response
Measurement: IC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 452.52, ALogP 4.97, HBA 6, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC(C)C)c(OC(C)C)c(OC(C)C)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: MRRIVBKZDDDZJP-NNLGMZJTSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 604.73, ALogP 7.03, HBA 9, HBD 1, PSA 117.07, QED 0.13
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: IUDCAKKZLXFOQA-QJAPXLAMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.72, ALogP 0.16, HBA 8, HBD 6, PSA 188.95, QED 0.15
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1
InChIKey: XFNLFWZVHZGCOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 289.4, ALogP 4.99, HBA 3, HBD 0, PSA 43.14, QED 0.58
Compound (SMILES): CCN(CC1=NCCN1)c1ccc(C)cc1
InChIKey: WXBXVWMCJVOVEK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 217.32, ALogP 1.82, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)C2CCCCC2)cc1
InChIKey: CVOPKMOKCNOSBQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 271.41, ALogP 3.14, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-UNHORJANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc3c(c2)CCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: HVDDUZNHFFRGEM-RKEQJQHUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.52, ALogP 4.6, HBA 7, HBD 1, PSA 98.61, QED 0.31
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: LKIHSHORFRAFNJ-QTXBERLJSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 416.43, ALogP 4.39, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): c1ccc2c(NCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: CIRIMMHDXBKVBG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.68, ALogP 7.53, HBA 4, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): CCCCc1nc2ccc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUQXHJIQUQRPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.52, ALogP 4.97, HBA 6, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: ZRCURVJXQGLLOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.35, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=C(O)CCNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O
InChIKey: UBPVQXLZQALJTK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.45, ALogP 0.32, HBA 6, HBD 3, PSA 116.56, QED 0.63
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc(OC(F)F)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: NTOSOOYLPHCNOH-XTMYEIJHSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 556.54, ALogP 5.28, HBA 9, HBD 1, PSA 117.07, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O
InChIKey: PJBFVWGQFLYWCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat adenosine A2A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.47, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1Cl
InChIKey: YOQSKXPKSCJVKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat forebrain membranes
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.68, ALogP 5.65, HBA 3, HBD 1, PSA 28.78, QED 0.62
Compound (SMILES): CCCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLHJBOGUWMTURD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.52, ALogP 4.97, HBA 6, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XZUFBTOCSLJFCW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.95, ALogP 5.93, HBA 5, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-FNTDWBRVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: LPJSSRYUEBRCEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat forebrain membranes
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.78, ALogP 5.36, HBA 3, HBD 1, PSA 28.78, QED 0.64
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1N1CCOCC1
InChIKey: NBAKCTOCDHUKRB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat forebrain membranes
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.89, ALogP 4.18, HBA 5, HBD 1, PSA 41.25, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): O=C1OCC2=C1C(c1ccc(F)c(F)c1)N(C(=O)NCCCN1CCC(c3ccccc3)(c3ccccc3)CC1)C(=O)N2
InChIKey: LUSDCJGCJWYOSQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 586.64, ALogP 5.02, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: KVCSQUYTVFHJGB-AURQPEIRSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 548.62, ALogP 5.47, HBA 9, HBD 1, PSA 117.07, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-RNZHJGQFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(NC(=O)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NCIJYXAVSLQJTO-MDYYLFQXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 620.65, ALogP 8.8, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)c(Cl)cc2Cl)cc1
InChIKey: OKSJBOAOAKZVSY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.28, ALogP 5.15, HBA 4, HBD 4, PSA 118.2, QED 0.33
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: NKMYAABWJWHHLH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.39, ALogP 2.93, HBA 6, HBD 5, PSA 168.39, QED 0.3
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: HVYKQLWDJZYOQY-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 370.42, ALogP 2.38, HBA 5, HBD 1, PSA 45.17, QED 0.88
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MRGDOZGZFFCDRJ-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.62, ALogP 4.08, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: VATCDKFGSBVBMX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: ZXIHYCYAQUQHSG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.39, ALogP 3.82, HBA 5, HBD 4, PSA 131.09, QED 0.37
Compound (SMILES): N=C(N)c1cccc(Oc2cccc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: WNTHPCMKWFKFIU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): Cc1c(F)c(Nc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: WFNZWAUCNYWALG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.4, ALogP 3.77, HBA 5, HBD 5, PSA 133.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(OC2N=C(Oc3cccc(C(=N)N)n3)CNC2=O)c1
InChIKey: PWTAVJTYNIFGIS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.37, ALogP -0.04, HBA 7, HBD 5, PSA 172.55, QED 0.37
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F
InChIKey: ICDINSHVIKUFIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.43, ALogP 3.8, HBA 5, HBD 4, PSA 125.1, QED 0.36
Compound (SMILES): N=C(N)c1cccc(Oc2c[n+]([O-])cc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: FQVXKUYRRBORTQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.35, ALogP 1.26, HBA 7, HBD 4, PSA 170.92, QED 0.22
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: PZOHOALJQOFNTB-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: QZUXRMOPAGPTIY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 227.27, ALogP 1.31, HBA 5, HBD 2, PSA 62.2, QED 0.77
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccccc3C(=N)N)n2)cc1
InChIKey: OWCKBLKNIPDMGZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1
InChIKey: ZCRCATCUHFHFSU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.44, ALogP 3.41, HBA 7, HBD 4, PSA 157.39, QED 0.25
Compound (SMILES): CCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1
InChIKey: WRXDVVALWQGPMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.4, ALogP 3.83, HBA 5, HBD 1, PSA 73.44, QED 0.66
Compound (SMILES): CNC(=O)c1cc(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1
InChIKey: LXBBMGAPPDOCAP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.43, ALogP 2.59, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: QTANTQQOYSUMLC-UHFFFAOYSA-O
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1
InChIKey: FWBHETKCLVMNFS-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Binding affinity to Escherichia coli FtsZ by fluorescence anisotrophy
Measurement: Kd = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): CC(O)(CC(=O)O)CC(=O)O
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 162.14, ALogP -0.31, HBA 3, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): NC(N)=Nc1ccccc1CC(N)C(=O)O
InChIKey: MGMQUNKBBTVXOL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 222.25, ALogP -0.45, HBA 3, HBD 4, PSA 127.72, QED 0.4
Compound (SMILES): C/N=C(/N)Nc1ccccc1CC(N)C(=O)O
InChIKey: DTVHKIMEQFHCIA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 236.28, ALogP 0, HBA 3, HBD 4, PSA 113.73, QED 0.43
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.19, ALogP 3, HBA 3, HBD 3, PSA 58.28, QED 0.74
Compound (SMILES): C/N=C(/N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: IBPVPACEIIEXCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 236.28, ALogP 0, HBA 3, HBD 4, PSA 113.73, QED 0.43
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(N)=O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: BCFJMQFQKRGACT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.4, ALogP 2.33, HBA 6, HBD 5, PSA 174.18, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HGPPSHNJMSQHSO-XJURRUFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Effective concentration was measured towards mu opioid receptor using guinea pig ileum (GPI, mu) bioassay in vitro
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 605.69, ALogP -2.1, HBA 8, HBD 8, PSA 251.91, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
InChIKey: KKJYVDXDZURHMA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa in presence of Zn2+
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 290.33, ALogP 2.31, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: APLBUSRQDBJWAR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 481.52, ALogP 4.88, HBA 6, HBD 6, PSA 172.22, QED 0.15
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(=O)O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: AGISMPMQZWVBJT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.39, ALogP 2.93, HBA 6, HBD 5, PSA 168.39, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: SLBCYMNSPJGIKG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.44, ALogP 3.41, HBA 7, HBD 4, PSA 157.39, QED 0.25
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-IWGRKNQJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against trypsin.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): N=C(N)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(Cl)cc2Cl)c1
InChIKey: VBRBATJVFAKEBY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.27, ALogP 4.54, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2Cc2ccc(O)cc2)cc1O
InChIKey: KSITVHDHIJKJBG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.51, ALogP 4.09, HBA 9, HBD 4, PSA 150.59, QED 0.27
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(NC(=O)NCC(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: UIKDJAHXHVUPPY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.47, ALogP 1.84, HBA 7, HBD 7, PSA 215.31, QED 0.18
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: CWCLGIJGJSHBLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.17, ALogP 2.88, HBA 5, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): c1cnc2cc(NC3=NCCN3)ccc2n1
InChIKey: PVKUNRLEOHFACD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 213.24, ALogP 1, HBA 5, HBD 2, PSA 62.2, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2F)[nH]c2ccc(N3CCCC3)cc12
InChIKey: KFKXUFWYUQWHNT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.36, ALogP 3.93, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CNC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: AMVVAPIBSORRDI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.45, ALogP 2.99, HBA 6, HBD 6, PSA 172.22, QED 0.25
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NZUXTCRYWPXTJA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.4, ALogP 3.35, HBA 7, HBD 1, PSA 66.29, QED 0.57
Compound (SMILES): CCN(CC)CCOC(=O)Nc1cc(Cl)c(N)cc1OC
InChIKey: XYNDSBRZROCADQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The antagonist activity was calculated as the concentration which produced a 50% reduction against 5-hydroxytryptamine 4 receptor in guinea pig ileum.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.8, ALogP 2.82, HBA 5, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCC(C)CC1
InChIKey: NNIMLCLPNLSNFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The antagonist activity was calculated as the concentration which produced a 50% reduction against 5-hydroxytryptamine 4 receptor in guinea pig ileum.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.84, ALogP 3.21, HBA 5, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChIKey: XQSPYNMVSIKCOC-NTSWFWBYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.25, ALogP -0.46, HBA 7, HBD 2, PSA 90.37, QED 0.73
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: SCJOWVHNIQGJTQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.5, ALogP 4.49, HBA 6, HBD 5, PSA 160.19, QED 0.19
Compound (SMILES): CNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC)C(=O)O
InChIKey: WMVFFTPYCGKWCT-PCCBWWKXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 14088 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.62, ALogP 0.09, HBA 6, HBD 6, PSA 165.73, QED 0.16
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: MACKJBHSMLAAGO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIKey: SAQDVULJSRMFJO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 3.01, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)C[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: ZKUXVTKGURJPOW-YESZJQIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 418.49, ALogP -0.05, HBA 5, HBD 5, PSA 136.63, QED 0.45