lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: BQFZJSMJQJWSFL-DOJUMQAQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.53, ALogP -0.35, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-RXMQYKEDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ADJQHSQKTGJTKA-OAQYLSRUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 547.63, ALogP 1, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1
InChIKey: RBDSMVUZBCAAEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.02, ALogP 4.98, HBA 4, HBD 2, PSA 85.62, QED 0.41
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IROXUEHWMXXEAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 473.39, ALogP 4.71, HBA 4, HBD 2, PSA 85.62, QED 0.43
Compound (SMILES): O=C(OCc1ccccc1)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: NUQLHYTXBWXMJG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.85, ALogP 5.75, HBA 3, HBD 1, PSA 54.98, QED 0.44
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)c1
InChIKey: IAOGVQLLIKLDLH-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.52, ALogP 3.82, HBA 4, HBD 3, PSA 108.49, QED 0.38
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MDNFXHVVRABLPD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.87, ALogP 6.46, HBA 2, HBD 1, PSA 37.91, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: SLQCVRWWFLMARF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: WUMGWKJNFKXXRX-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 438.51, ALogP 3.22, HBA 4, HBD 3, PSA 112.57, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: CFINSGSIDZSUDX-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 424.48, ALogP 2.91, HBA 4, HBD 3, PSA 112.57, QED 0.51
Compound (SMILES): CC(C)c1cc(S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc(C(C)C)c1C(C)C
InChIKey: JNTJHHROQJYCNZ-XMMPIXPASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 559.73, ALogP 2.41, HBA 6, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): Nc1nc2c(s1)CCN1CCCCC21
InChIKey: XBPQBUKYWUVAEY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 209.32, ALogP 1.81, HBA 4, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): c1cnc2c(c1)CCN1CCCCC21
InChIKey: JWBLYAGFFUSJCB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 188.27, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CCCc1ccc2c(c1)-c1ccc(cc1)Cn1c(CCC)nc3ccc(cc3c1=O)NCCCCCCC(=O)NS2(=O)=O
InChIKey: LHHYXHQSEZMEMS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 600.78, ALogP 6.2, HBA 7, HBD 2, PSA 110.16, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: YLMQYIQDNAUTDZ-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.52, ALogP 3.82, HBA 4, HBD 3, PSA 108.49, QED 0.38
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: JXFQCSDDKGGRKY-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.49, ALogP 3.93, HBA 4, HBD 3, PSA 108.49, QED 0.39
Compound (SMILES): CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: PYEFPJATKLHKMH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.39
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIKey: NLDJVWRAKUUGKI-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.43, ALogP 2.33, HBA 4, HBD 3, PSA 112.57, QED 0.69
Compound (SMILES): C#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HZGOKNSMFFIPIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 409.57, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
InChIKey: OURDZMSSMGUMKR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): c1[nH]nc2c1CCN1CCCCC21
InChIKey: FIWQPBGSTABWLI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 177.25, ALogP 1.49, HBA 2, HBD 1, PSA 31.92, QED 0.65
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3Br)c(-c3ccncc3)[nH]2)cc1
InChIKey: OLORAIPIPRFIOH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Br)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: FVWMKILDWMMUDG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): CSc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: UYOKHXXMEWHQPZ-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.53, ALogP 3.05, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: KJEQWEFXIVEWJZ-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 421.43, ALogP 2.23, HBA 6, HBD 3, PSA 155.71, QED 0.44
Compound (SMILES): Clc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DKZILDKFHNFIHZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: HZCBWYNLGPIQRK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1c(C)cc(C)cc1C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JTASXWYBHGSGFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 495.05, ALogP 5.03, HBA 4, HBD 1, PSA 74.13, QED 0.41
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): COc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: HZWWLKPTHNPSQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 415.58, ALogP 6.1, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: XKAYSSZHBAXOBU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AOHRKVGPLSTJOB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.48, ALogP 0.46, HBA 6, HBD 6, PSA 183.7, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: WLJNZEMUQWWHSY-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.52, ALogP 3.39, HBA 4, HBD 4, PSA 128.36, QED 0.32
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1
InChIKey: VAHNPPHUNSPFKI-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 2.14, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(OC)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LZZKNLOYWWIEDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 482.99, ALogP 4.12, HBA 4, HBD 1, PSA 83.36, QED 0.44
Compound (SMILES): C/N=C(\NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AGVNWIQMYMIUTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2ccccc2)CC1
InChIKey: UIEFMIQLJZLXNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 366.51, ALogP 4.26, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2ccccc2)CC1
InChIKey: VGWKAEMXRPLFIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.48, ALogP 3.87, HBA 4, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JXACIHBLOJXPAF-CYBMUJFWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.44, ALogP -0.41, HBA 6, HBD 6, PSA 166.63, QED 0.26
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: QWWYGFMPRICJFQ-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.5, ALogP 3.37, HBA 4, HBD 3, PSA 116.33, QED 0.36
Compound (SMILES): CCCc1ccc(-c2nn[nH]n2)c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1
InChIKey: WJLNXPKTAOOQCU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.58, ALogP 5.46, HBA 6, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JXACIHBLOJXPAF-ZDUSSCGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.44, ALogP -0.41, HBA 6, HBD 6, PSA 166.63, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: XNXCMXBYEINFES-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@H](N)CO)cc1
InChIKey: SPWCOUHLAQVNDQ-SNVBAGLBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.33, ALogP -1.98, HBA 5, HBD 6, PSA 154.32, QED 0.25
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: VTULZRYBMWMKHT-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.49, ALogP 2.3, HBA 7, HBD 2, PSA 127.07, QED 0.42
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(Br)cc3)n2)cc1
InChIKey: JSUMSNXSMOEZBZ-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 567.43, ALogP 3.55, HBA 7, HBD 3, PSA 142.86, QED 0.26
Compound (SMILES): CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: KWTJDPDMNWYGMB-UMSFTDKQSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 672.79, ALogP 6.68, HBA 6, HBD 2, PSA 138.86, QED 0.15
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(I)cc1)CN2C
InChIKey: LCWYVYCRRLOAFG-FBNRMZCVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro affinity determined using [3H]citalopram in murine kidney cells transfected with human serotonin transporter (SERT)
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 399.27, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC(C)OC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)CN2C
InChIKey: NRQIOYJXOKSZCR-MFWMIFASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition constant against [3H]citalopram in murine kidney cells transfected with human serotonin transporter.
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 335.88, ALogP 4.11, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)cc3)n2)cc1
InChIKey: YKCFIBZBJVGNQA-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.56, ALogP 2.79, HBA 8, HBD 3, PSA 152.09, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: UVXTZZTWBQFLQL-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 369.46, ALogP 2.81, HBA 5, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): COc1cccc(C(=O)CCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: NJRDZHLWZRNXEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 396.53, ALogP 4.27, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2cccc(O)c2)CC1
InChIKey: VRSBIIKXTBNKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 368.48, ALogP 3.58, HBA 5, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): Nc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PLROHMUOLNMPBX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.38, ALogP 5.13, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(=N)N)c2)[nH]1.O=C(O)C(F)(F)F
InChIKey: YVONDUZKDQGQEK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 474.55, ALogP 3.24, HBA 5, HBD 5, PSA 167.81, QED 0.21
Compound (SMILES): N=C(N)c1cccc(-n2cncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: TUAANPZZUYPJFM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 460.52, ALogP 2.72, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): CCCOc1c(NC(=O)N(O)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: YLGWSTZEZPRBPW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.58, ALogP 5.35, HBA 8, HBD 2, PSA 107.95, QED 0.31
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: UXRZVXKHVDNOPK-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 2.87, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1
InChIKey: MXIQAZDBFHHAPP-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 453.57, ALogP -0.44, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CMEYKUVIKXVUQE-GFCCVEGCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP -1.8, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: SRVSGIFIEMIEKA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.42, ALogP 6.11, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: LNMRMFNBFNYCEK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.39, ALogP 5.86, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KWBCWPRNLHBRPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.97, ALogP 4.37, HBA 4, HBD 2, PSA 85.62, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: PRCHWRKNKDBEHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.97, ALogP 4.07, HBA 5, HBD 2, PSA 94.85, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DNCBGXXIJMEXST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.47, ALogP 6.85, HBA 1, HBD 1, PSA 28.68, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2cccc(O)c2)CC1
InChIKey: RKSKZMMTIMNXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.5, ALogP 3.97, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): c1cc2c(s1)C1CCCCN1CC2
InChIKey: JDQPKNAZHYFPQE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 193.31, ALogP 2.83, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): c1ccc2c3c(oc2c1)C1CCCCN1CC3
InChIKey: WVLAAGBGTBJXIQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 227.31, ALogP 3.52, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
InChIKey: RVXOIHDAVNMLRS-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 427.46, ALogP -0.01, HBA 6, HBD 6, PSA 166.63, QED 0.23
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUKKHGMVJBZQLB-HXUWFJFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 483.55, ALogP 0.2, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BCXSNIMTARZGHJ-WOJBJXKFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.58, ALogP 0.06, HBA 6, HBD 5, PSA 165.68, QED 0.23
Compound (SMILES): CCCOc1cc(Br)ccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: XDRUMTNYWFDQKD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): c1ccc2c3c(sc2c1)C1CCCCN1CC3
InChIKey: IIJWWDRFLXTECC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 243.38, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.54, ALogP -0.43, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): C#C/C(C)=C\CO/N=C1/CN2CCC1C2
InChIKey: GUIAADODPXLDMB-YAMCGPRPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XUJSRSRKGLTVPA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.26, ALogP 6.72, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VNQSYWZBMNSLRL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): c1cnc2[nH]c3c(c2c1)CCN1CCCCC31
InChIKey: QCUFMOWEXODOQM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Compound was evaluated for log 1/Ki at alpha-2 adrenergic receptor
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 227.31, ALogP 2.65, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccccc1
InChIKey: IQJYLIPOZQSCPF-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 463.52, ALogP 3.39, HBA 4, HBD 4, PSA 128.36, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1
InChIKey: UIEFTXMHYNHGEZ-GOSISDBHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 461.54, ALogP -0.77, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MDWFJTBWOFNAQX-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 363.44, ALogP 2.75, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): N=C(N)c1cccc(-n2nncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GGMUBMSVUIUHDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.51, ALogP 2.12, HBA 7, HBD 4, PSA 169.84, QED 0.25
Compound (SMILES): Cc1cn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n1.O=C(O)C(F)(F)F
InChIKey: FIGHEHKIZADVNW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BZRUPWYKAWYNCC-PGRDOPGGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.66, ALogP 1.39, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): CC(C)Oc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MXSHQUWVYUZAOW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.41
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: PUJWEAOLJGFEFS-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.52, ALogP 3.24, HBA 4, HBD 4, PSA 136.56, QED 0.29
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: ROOYIIGYFULNCM-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.54, ALogP 3.85, HBA 3, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: OSQWOUHAMJPFAS-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 784.92, ALogP -0.38, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CC2CCC1C2
InChIKey: ANWXKCAWLVVCJP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 313.42, ALogP 2, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: ODJAAXUMRRFNRJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.98, ALogP 8.02, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): C=CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MOFSVJOQRDKEAF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.88, ALogP 6.63, HBA 2, HBD 1, PSA 37.91, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: NRYOYCZQMXBGJX-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 384.39, ALogP 3.38, HBA 3, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: KIFLITLQLYJCJB-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 786.89, ALogP -0.98, HBA 9, HBD 11, PSA 317.69, QED 0.03
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)c1
InChIKey: RFNVDMKXJPQRBI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: QXYAZQFFNGRBDF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.93, ALogP 7.24, HBA 2, HBD 1, PSA 37.91, QED 0.33
Compound (SMILES): CCc1nc2c(CC)cn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2n1
InChIKey: LASWNZRBIPFGHP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity was evaluated against angiotensin II type 1 rabbit aorta
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 398.47, ALogP 3.55, HBA 7, HBD 1, PSA 89.58, QED 0.47
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: YMJROSIKZXDPLB-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 838.89, ALogP 0.33, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PMFKSNJVULPDBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 456.93, ALogP 4.2, HBA 4, HBD 2, PSA 85.62, QED 0.46
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FHSUBJCOLTZQHR-GOSISDBHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of Plasmin.
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 505.55, ALogP -0.03, HBA 8, HBD 5, PSA 189.77, QED 0.15
Compound (SMILES): CS/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SXSUPFNIHPBGBJ-WMMMYUQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 538.02, ALogP 6.27, HBA 4, HBD 0, PSA 62.1, QED 0.29
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: DORIMXJPMPAGRK-VQAHOFKPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.5, ALogP 4.56, HBA 5, HBD 3, PSA 123.98, QED 0.34
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NUGSWWVQEYLVFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 503.03, ALogP 5.26, HBA 4, HBD 1, PSA 74.13, QED 0.31
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: XDOAIHGEJMOGJF-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.47, ALogP 4.04, HBA 4, HBD 3, PSA 112.4, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: PECSXFVCAXHEGF-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.53, ALogP 3.79, HBA 4, HBD 5, PSA 140.39, QED 0.26
Compound (SMILES): CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIKey: SMHJTSOVVRGDEO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.26, ALogP 3.14, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): C=CCc1cccc(CC=C)c1OC(C)C1=NCCN1
InChIKey: YAYASQTZIRSRFB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CCc1ccccc1OC(C)C1=NCCN1
InChIKey: RUFDXBQFEDFKDE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84