lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-N
Target: Phosphodiesterase 3A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9XSW7
Assay: Inhibition of cGMP-inhibited phosphodiesterase from porcine coronary arteries
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZAYWFUSENFQTME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 408.37, ALogP 3.07, HBA 5, HBD 1, PSA 31.64, QED 0.85
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: PHGLWACKDGVPPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.37, ALogP 4.09, HBA 4, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: YQYYTNCSSDRJHZ-IBGZPJMESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for the inhibition of plasmin
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 472.59, ALogP 2.62, HBA 6, HBD 2, PSA 116.79, QED 0.4
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity which represents concentration giving half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): Sc1ccc(Cl)cc1
InChIKey: VZXOZSQDJJNBRC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 144.63, ALogP 2.63, HBA 1, HBD 1, PSA 0, QED 0.53
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
InChIKey: PUSGNVOFKAPWQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value for Dopamine receptor D2 binding site
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 299.44, ALogP 2.94, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: BARFMAOTOPEJFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.57, ALogP 4.12, HBA 8, HBD 1, PSA 75, QED 0.47
Compound (SMILES): COc1ccc(C(=O)O)cc1OC
InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 182.17, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: NTPLIHVIDFWRGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.54, ALogP 4.62, HBA 7, HBD 2, PSA 79.1, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3c([nH]c4ccccc34)C2)CC1
InChIKey: IHQJQJGQVPNKSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for Antagonistic activity against denuded rat aorta
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.5, ALogP 3.74, HBA 4, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NPZOIISFQXTCQN-KDOFPFPSSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SOEOWQASEQWFFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human platelet 5-lipoxygenase in dog whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.34, ALogP 3.42, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: FNXVFVIKVBLUPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat tissue homogenate
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 317.43, ALogP 3.08, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]c3ccccc3c21
InChIKey: SPBXLWNNWOLJEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.48, ALogP 5.07, HBA 4, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc(O)cc2)n1
InChIKey: YOLJORSLLBNCFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: YHNPEPCGBKSLOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 347.46, ALogP 2.44, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KMXFOTQAKQWIOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 4.08, HBA 6, HBD 4, PSA 104.54, QED 0.41
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIKey: UOAUNXSBPSBSQS-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: IKILHTNIHYFIHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.91, ALogP 2.96, HBA 5, HBD 1, PSA 31.64, QED 0.91
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: FPOBKZCHKXONBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human platelet 5-lipoxygenase in dog whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.32, ALogP 3.02, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PFMGKNXOXIEXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CN1CCCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: MTLBWLDYHWAFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KVCCOUNQAONHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJAMNQXPYIKTPE-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: XRWICJKJHIYETJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.41, ALogP 4.99, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: CNEAVADKWYPXBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.8, ALogP 4.43, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OPNAVJJOJBREBM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XIJHWXXXIMEHKW-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Br)Br
InChIKey: OIIAXWLRPPDBHW-AHTUAUCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.35, ALogP 8.1, HBA 2, HBD 1, PSA 29.46, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BXKRONFNAOPLMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 454.43, ALogP 2.16, HBA 10, HBD 3, PSA 169.54, QED 0.34
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VMRFIOVYQIWKEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibitory activity against Human Adenosine A3 receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: HXNZZHNYAXGYCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 331.46, ALogP 3.47, HBA 4, HBD 0, PSA 11.41, QED 0.84
Compound (SMILES): Nc1[nH]cnc2nnc(Nc3cccc(Cl)c3)c1-2
InChIKey: ZDNMTYMNWKRHQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 260.69, ALogP 2.28, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1
InChIKey: XCZCKVIRXXMKJC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.79, ALogP 4.49, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Oc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: DVMBLTDKHALLLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KHRCLUNNZRRZTF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1
InChIKey: SAMLUEXYGUANPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.53, ALogP 4.86, HBA 6, HBD 3, PSA 83.21, QED 0.53
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(-c4ccccc4)c2-3)c1
InChIKey: JBHXXYIRQFVFOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.77, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KGHAUONMJSXUDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHMNQJDESQDVPF-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 138.75, QED 0.47
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Cl)Cl
InChIKey: RNMKCDKJDCUKNL-AHTUAUCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 437.45, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.28
Compound (SMILES): COc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ASEKFENKLHTYMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Clc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: QFEGUXCVHFPAEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1 Ser/Thr kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.26, ALogP 5.02, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZMGDSWCUJROUAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.34, ALogP 3.7, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: NRILHXUEHSTWTI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): CCCc1cc(C2CCCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PXPRUWKPZYWZRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465.59, ALogP 6.23, HBA 5, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: KNXZBQQFZRNCJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.04, ALogP 6.4, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CUGSTOYIMVAMHZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: WSTDGGDTEZNZHK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.38, ALogP 4.65, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1cncc(-c2csc(-c3cccnc3)n2)c1
InChIKey: ITJUUTBLPGKSOG-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 1387000 nM (pChEMBL 2.859999895095825)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: NWGXQMVEYOMULC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8370 nM (pChEMBL 5.077000141143799)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CN(C)CC1CC2c3cccnc3Cc3ccccc3N2O1
InChIKey: VPZDYZMLWKUTOB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against Alpha-3A adrenergic receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KQMSXVAVLCYBDG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Dissociation constant for binding to Retinoic acid receptor gamma
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 386.51, ALogP 4.88, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: MJSSDXRYTKYCRW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Dissociation constant for binding to Retinoic acid receptor gamma
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 354.52, ALogP 6.19, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1cc2c(cc1[S+]([O-])c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OHQAFFBBAIJBPR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Dissociation constant for binding to Retinoid X receptor alpha
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 370.51, ALogP 5.21, HBA 2, HBD 1, PSA 60.36, QED 0.75
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  421.3 nM (pChEMBL 6.375)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: FVIAQILFHHNFFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O
InChIKey: KXDONFLNGBQLTN-WUXMJOGZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.48, ALogP 3.7, HBA 7, HBD 2, PSA 109.23, QED 0.37
Compound (SMILES): CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: GYMUSJRQCDBZCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.63, ALogP 6.22, HBA 6, HBD 1, PSA 73.86, QED 0.38
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: OZZBRLWUSGYQBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 489.59, ALogP 5.74, HBA 6, HBD 1, PSA 81.7, QED 0.27
Compound (SMILES): c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: XITKIGBKTNSGCP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
InChIKey: ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 in rat striatum using [3H]SCH-23390 as radioligand
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 287.36, ALogP 1.92, HBA 3, HBD 2, PSA 57.36, QED 0.88
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccncc3N2O1
InChIKey: QQWLSTBNUSPPGV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against Alpha-3A adrenergic receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: WVVSZNPYNCNODU-XTQGRXLLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: YGGASQPEKIGCKJ-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 0, PSA 48, QED 0.75
Compound (SMILES): c1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: JDMNBLHGHILQCV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of cAMP specific phosphodiesterase from porcine coronary arteries
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZAYWFUSENFQTME-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.37, ALogP 3.07, HBA 5, HBD 1, PSA 31.64, QED 0.85
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: PHGLWACKDGVPPP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.37, ALogP 4.09, HBA 4, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: YQYYTNCSSDRJHZ-IBGZPJMESA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was evaluated for the inhibition of Tissue type plasminogen activator (tissue plasminogen activator)
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 472.59, ALogP 2.62, HBA 6, HBD 2, PSA 116.79, QED 0.4
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: pKi value for Dopamine receptor D1 binding site
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
InChIKey: PUSGNVOFKAPWQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.44, ALogP 2.94, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: BARFMAOTOPEJFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human prostaglandin G/H synthase 1, COX-1
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 472.57, ALogP 4.12, HBA 8, HBD 1, PSA 75, QED 0.47
Compound (SMILES): COc1ccc(C(=O)O)cc1OC
InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 182.17, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: NTPLIHVIDFWRGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human prostaglandin G/H synthase 1, COX-1
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 486.54, ALogP 4.62, HBA 7, HBD 2, PSA 79.1, QED 0.55
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SOEOWQASEQWFFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human platelet 5-lipoxygenase in human whole blood
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 344.34, ALogP 3.42, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: FNXVFVIKVBLUPH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat tissue homogenate
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 317.43, ALogP 3.08, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]c3ccccc3c21
InChIKey: SPBXLWNNWOLJEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.48, ALogP 5.07, HBA 4, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Concentration of compound that affords half-maximum transactivation of human Peroxisome proliferator activated receptor gamma in CHO-K1 cells was determined in vitro
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: YHNPEPCGBKSLOS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.46, ALogP 2.44, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KMXFOTQAKQWIOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.8, ALogP 4.08, HBA 6, HBD 4, PSA 104.54, QED 0.41
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIKey: UOAUNXSBPSBSQS-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: IKILHTNIHYFIHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.91, ALogP 2.96, HBA 5, HBD 1, PSA 31.64, QED 0.91
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: FPOBKZCHKXONBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human platelet 5-lipoxygenase in human whole blood
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.32, ALogP 3.02, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PFMGKNXOXIEXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CN1CCCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: MTLBWLDYHWAFEN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJAMNQXPYIKTPE-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: CNEAVADKWYPXBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.8, ALogP 4.43, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OPNAVJJOJBREBM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibitory activity against Human Adenosine A3 receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XIJHWXXXIMEHKW-LJWNLINESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membranes (DAMGO/DADLE quenching of mu/delta receptor binding)
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Br)Br
InChIKey: OIIAXWLRPPDBHW-AHTUAUCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 526.35, ALogP 8.1, HBA 2, HBD 1, PSA 29.46, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BXKRONFNAOPLMU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.43, ALogP 2.16, HBA 10, HBD 3, PSA 169.54, QED 0.34
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VMRFIOVYQIWKEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat adenosine A1 receptor in RBL-2H3 cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: HXNZZHNYAXGYCA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.46, ALogP 3.47, HBA 4, HBD 0, PSA 11.41, QED 0.84
Compound (SMILES): Oc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: DVMBLTDKHALLLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KHRCLUNNZRRZTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1
InChIKey: SAMLUEXYGUANPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human prostaglandin G/H synthase 1, COX-1
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 436.53, ALogP 4.86, HBA 6, HBD 3, PSA 83.21, QED 0.53
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(-c4ccccc4)c2-3)c1
InChIKey: JBHXXYIRQFVFOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.77, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KGHAUONMJSXUDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHMNQJDESQDVPF-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 138.75, QED 0.47
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Cl)Cl
InChIKey: RNMKCDKJDCUKNL-AHTUAUCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 437.45, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.28
Compound (SMILES): COc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ASEKFENKLHTYMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Clc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: QFEGUXCVHFPAEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.26, ALogP 5.02, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZMGDSWCUJROUAZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 378.34, ALogP 3.7, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: NRILHXUEHSTWTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CUGSTOYIMVAMHZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: WSTDGGDTEZNZHK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 289.38, ALogP 4.65, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: NWGXQMVEYOMULC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CN(C)CC1CC2c3cccnc3Cc3ccccc3N2O1
InChIKey: VPZDYZMLWKUTOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-HT1A receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KQMSXVAVLCYBDG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Dissociation constant for binding to Retinoid X receptor alpha
Measurement: Kd = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.51, ALogP 4.88, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: MJSSDXRYTKYCRW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Dissociation constant for binding to Retinoid X receptor alpha
Measurement: Kd = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 354.52, ALogP 6.19, HBA 2, HBD 1, PSA 37.3, QED 0.71